083234206_Dyas Novi H._tugas Aplikom Chem Office Revisi1
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Transcript of 083234206_Dyas Novi H._tugas Aplikom Chem Office Revisi1
TUGAS APLIKASI KOMPUTER
PENENTUAN ENERGI KESTABILAN REAKSI
ESTERIFIKASI DENGAN METODE MEKANIKA KLASIK
SENYAWA BUTANOL dan ASAM PROPANOAT
Disusun Oleh:
Dyas Novi Haryanti
083234206
Kimia B 2008
JURUSAN KIMIA
FAKULTAS MATEMATIKA DAN ILMU PENGETAHUAN ALAM
UNIVERSITAS NEGERI SURABAYA
2011
A. JUDUL PERCOBAAN
Penentuan Energi Kestabilan Reaksi Esterifikasi Dengan Metode Mekanika Klasik.
B. TUJUAN PERCOBAAN
Mengetahui kestabilan energi dari reaksi antara asam propanoat dan butanol dengan
menggunakan metode mekanika klasik atau MM2.
C. DASAR TEORI
Terjadinya suatu reaksi antar kedua pereaktan dimulai dengan saling bertabrakan.
Biasanya tabrakan antar molekul itu tidak menimbulkan suatu reaksi, molekul-molekul itu
hanyalah terpental kembali. Agar suatu reaksi dapat terjadi, beberapa molekul dan ion yang
bertabrakan dalam suatu wadah itu harus memiliki cukup energi untuk mencapai keadaan
transisi pada waktu bertabrakan. Pada keadaan transisi molekul-molekul mempunyai pilihan
yang sama mudahnya, kembali menjadi perekasi atau terus menjadi produk. Tetapi setelah
melewati puncak, dengan hambatan terkecillah yang dapat menuju ke produk. Selisih antara
energi potensial rata-rata pereaksi dan produk, ialah perubahan entalpi ΔH untuk reaksi
tersebut.
Dibawah ini adalah gambar yang akan menunjukkan diagram energi untuk
berlangsungnya reaksi SN2. Energi potensial yang dibutuhkan untuk mencapai keadaan
transisi membentuk suatu barier energi, dalam gambar barier ini adalah titik energi
maksimum.
Tiap molekul yang bereaksi dan menghasilkan produk harus melewati keadaan transisi,
baik strukturnya maupun eneginya. Karena energi molekul-molekul tersebut tidak sama, maka
diperlukan waktu agar semua molekul itu bereaksi. Persyaratan waktu ini menimbulkan
pengertian dan besaran yang disebut laju reaksi (rate of reaction). Peningkatan konsentasi
pereaksi akan meningkatkan laju terbentuknya produk, karena akan menambah seringnya
tabrakan antar molekul-molekul. Artinya laju reaksi berbanding lurus dengan konsentrasi
kedua pereaksi.
Secara sederhana pengaruh energi pengaktifan terhadap laju relatif reaksi dapat
dirumuskan sebagai; pada kondisi yang sama, reaksi dengan Eakt rendah akan berjalan
dengan lebih cepat. Makin sedikit energi yang diperlukan untuk reaksi, akan makin banyak
molekul yang memiliki cukup energi untuk bereaksi. Bila satu bahan awal dapat mengalami
dua reaksi berbeda yang tak dapat balik (irreversibel) dan yang menghasilkan dua produk
yang berlainan. Bila Eakt dari reaksi balik jauh lebih besar daripada Eakt reaksi, maka reaksi ini
besifat eksotem dan pada hakikatnya tak reversibel. Bila bahan awal dapat mengalami dua
macam reaksi semacam ini, maka produk dari reaksi yang lebih cepat (reaksi dengan Eakt
rendah) akan lebih melimpah.
Eakt ialah energi keadaan tansisi relatif terhadap pereaksi. Oleh karena itu terdapat
hubungan antara laju relatif reaksi dan energi keadaan transisi. Diantara reaksi-reaksi yang
besaing dengan bahan awal sama, reaksi dengan energi keadaan transisi yang rendah adalah
reaksi yang lebih cepat. Suatu spesi dengan energi potensial rendah, akan lebih stabil
dibandingkan dengan spesi berenergi potensial tinggi. Oleh karena itu dapat juga dikatakan,
reaksi dengan struktur keadaan transisi yang lebih stabil adalah reaksi yang lebih cepat.
Gambar 2. Dalam
reaksi – reaksi yang
bersaing, dengan satu
bahan awal, reaksi
dengan Eakt rendah
akan lebih cepat. Jika
reaksi – reaksi itu tak
dapat balik, maka
produk – reaksi yang
lebih cepat akan lebih
banyak.produk
D. PEMBAHASAN
Pada percobaan yang telah dilakukan, tujuan yang diharapkan adalah mengetahui
kestabilan energi dari reaksi antara asam propanoat dan butanol dengan menggunakan metode
mekanika klasik atau MM2. Dengan metode tersebut dapat diketahui perubahan energi
masing-masing senyawa yang dicari baik reaktan, saat keadaan madya (intermediate),
maupun produk.
Reaksi:
HO
butanol +
O
OH
propanoic acid
Reaktan
O
O
O
Madya (intermediet)
O
O
+ H2O
Produk
Langkah yang dilakukan untuk menentukan energi total adalah MM2 dengan cara
mengubah terminate after (molecular dynamics) menjadi 100 steps dan memilih minimize
energy. Langkah tersebut dilakukan sebanyak lima kali untuk membandingkan energi
totalnya. Ternyata ikatan-ikatannya mengalami perubahan setelah kondisi masing-masing
senyawa tersebut distabilkan dengan masing-masing program. Terjadinya perubahan ini
disebabkan ikatan-ikatan yang telah digambarkan belum terstabilkan, selain itu kemampuan
program yang tersedia dapat mengidentifikasi senyawa, sehingga program Chemoffice hanya
mampu menampilkan energi yang dihasilkan. Setelah memperoleh nilai energi total kemudian
menghitung rata-rata masing-masing baik reaktan, madya (intermediet), maupun produk.
Energi rata-rata reaktan =
= 1.60841 kkal/mol
Energi rata-rata madya (intermediet) = 16.7081 kkal/mol
Energi rata-rata produk = 4.34881 kkal/mol
Jadi perubahan entalpi (ΔH) berdasarkan energi total= 4.34881 – 1.60841 = 2.7404 kkal/mol
Energi aktivasi
Ea = energi transisi – energi total reaktan
= 16.7081 kkal/mol – 1.60841 kkal/mol
= 15.09960 kkal/mol
Percobaan ini dilakukan dalam suhu 300 K, Sehingga diperoleh nilai ∆S dan ∆G
sebagai berikut:
∆S = ∆H/∆T = 2.7404/ 300 = 0.00913 kkal/mol K
∆G = ∆H-T∆S = 2.7404- (300 x 0.00913)
= 0.0014 kkal/mol
∆G ≈0 (artinya reaksi dalam keadaan setimbang).
d lnK/ dT = ∆H/ RT2
ln K = ∆H/ RT2
= 2.7404 / ( 8,314 x 300
2) = 3.66 x 10
-6
K = 1.00000366
Berdasarkan reaksi diatas maka dapat diketahui energi dengan program yang dijalankan,
energi stabil dengan menggunakan program MM2 dengan gambar kurva energi adalah
sebagai berikut:
Pada percobaan selanjutnya, yaitu membandingkan nilai yang dihasilkan dari metode
HF dan DFT antara lain energi kinetik, energi potensial, dan energi total. Dari hasil yang
diperoleh, banyak terdapat perbedaan nilai. Setelah memperoleh nilai energinya, dari masing-
masing energi akan dihitung perubahan entalpinya kemudian membuat grafik yang kemudian
juga membandingkan perubahan entalpi dari metode HF dan DFT.
1. Reaktan
a. Butanol
HF DFT
Energi Kinetik 144521.7831 (Kkal/Mol) 144652.3118 (Kkal/Mol)
Energi Potensial -289382.1585 (Kkal/Mol) -290371.8512 (Kkal/Mol)
Energi Total -144860.3754 (Kkal/Mol) -145719.5394 (Kkal/Mol)
b. Asam propanoat
HF DFT
Energi Kinetik 166030.9082 (Kkal/Mol) 166206.6004 (Kkal/Mol)
Energi Potensial -332529.1333 (Kkal/Mol) -333592.9186 (Kkal/Mol)
Energi Total -166498.2251 (Kkal/Mol) -167386.3181 (Kkal/Mol)
Energi reaktan1.60841
Energi transisi intermediet
16.7081
Energi produk4.34881
0
2
4
6
8
10
12
14
16
18
0 0,5 1 1,5 2 2,5 3 3,5
Ene
rgi T
ota
lDiagram Energi
2. Madya atau intermediet
HF DFT
Energi Kinetik 309609.5388 (Kkal/Mol) 309951.3138 (Kkal/Mol)
Energi Potensial -620192.6559 (Kkal/Mol) -622269.6785 (Kkal/Mol)
Energi Total -310583.1171 (Kkal/Mol) -312318.3647 (Kkal/Mol)
3. Produk
a. Butil propanoat
HF DFT
Energi Kinetik 263197.1848 (Kkal/Mol) 263437.6309 (Kkal/Mol)
Energi Potensial -527135.1954 (Kkal/Mol) -528899.0228 (Kkal/Mol)
Energi Total -263938.0106 (Kkal/Mol) -265461.3919 (Kkal/Mol)
b. Air
HF DFT
Energi Kinetik 47396.3303 (Kkal/Mol) 47455.3386 (Kkal/Mol)
Energi Potensial -94825.9378 (Kkal/Mol) -95103.0294 (Kkal/Mol)
Energi Total -47429.6075 (Kkal/Mol) -47647.6908 (Kkal/Mol)
Berdasarkan tabel-tabel diatas, nilai dari metode DFT lebih besar daripada nilai dari
metode HF, baik dari energi kinetik, energi potensial, maupun energi totalnya.
Dari hasil percobaan, juga dapat diperoleh kurva dari masing-masing energi. Berikut
adalah kurva energinya.
1. Energi kinetik
a. Metode HF
Energi kinetik (Kkal/Mol)
Reaktan 155276.34565
Madya 309609.5388
Produk I55296.75755
Sehingga diperoleh nilai perubahan entalpi (∆H) sebesar 20.4119 Kkal/mol.
∆S = ∆H/∆T = 20.4119/300 = 0.0680 kkal/mol K
∆G = ∆H-T∆S = 20.4119- (300 x 0.0680)
= 0.0119 kkal/mol
∆G ≈0 (artinya reaksi dalam keadaan setimbang).
d lnK/ dT = ∆H/ RT2
ln K = ∆H/ RT2
= 20.4119 / ( 8,314 x 300
2) = 2.73 x 10
-6
K = 1.00000273
b. Metode DFT
Energi kinetik (Kkal/Mol)
Reaktan 155429.4561
Madya 309951.3138
Produk 155446.48475
Sehingga diperoleh nilai perubahan entalpi (∆H) sebesar 17.0286 Kkal/mol.
∆S = ∆H/∆T = 17.0286/300 = 0.0568 kkal/mol K
∆G = ∆H-T∆S = 17.0286- (300 x 0.0568)
= 0 kkal/mol
reaktan, 155276.3457
madya, 309609.5388
produk, 155296.76
0
50000
100000
150000
200000
250000
300000
350000
0 1 1 2 2 3 3 4
Kurva Energi Kinetik
∆G ≈0 (artinya reaksi dalam keadaan setimbang).
d lnK/ dT = ∆H/ RT2
ln K = ∆H/ RT2
= 17.0286 / ( 8,314 x 300
2) = 2.27 x 10
-6
K = 1.00000227
2. Energi potensial
a. Metode HF
Energi potensial (Kkal/Mol)
Reaktan 310955.6459
Madya 620192.6559
Produk 310980.5666
Sehingga diperoleh nilai perubahan entalpi (∆H) sebesar 24.9207 Kkal/mol.
∆S = ∆H/∆T = 24.9207/300 = 0.083 kkal/mol K
∆G = ∆H-T∆S = 24.9207- (300 x 0.083)
= 0 kkal/mol
∆G ≈0 (artinya reaksi dalam keadaan setimbang).
reaktan, 155429.4561
madya, 309951.3138
produk, 155446.4848
0
50000
100000
150000
200000
250000
300000
350000
0 1 1 2 2 3 3 4
Kurva Energi Kinetik
d lnK/ dT = ∆H/ RT2
ln K = ∆H/ RT2
= 24.9207 / ( 8,314 x 300
2) = 3.33 x 10
-6
K = 1.00000333
b. Metode DFT
Energi potensial (Kkal/Mol)
Reaktan 311982.8849
Madya 622269.6785
Produk 312002.0261
Sehingga diperoleh nilai perubahan entalpi (∆H) sebesar 19.1412 Kkal/mol.
∆S = ∆H/∆T = 19.1412/300 = 0.0680 kkal/mol K
∆G = ∆H-T∆S = 19.1412- (300 x 0.0680)
= 0 kkal/mol
∆G ≈0 (artinya reaksi dalam keadaan setimbang).
d lnK/ dT = ∆H/ RT2
ln K = ∆H/ RT2
= 19.1412 / ( 8,314 x 300
2) = 2.55 x 10
-6
K = 1.00000255
reaktan, 310955.6459
madya, 620192.6559
produk, 310980.5666
0
100000
200000
300000
400000
500000
600000
700000
0 1 1 2 2 3 3 4
Kurva Energi Potensial
3. Energi total
a. Metode HF
Energi total (Kkal/Mol)
Reaktan 155679.30025
Madya 310583.1171
Produk 155683.80905
Sehingga diperoleh nilai perubahan entalpi (∆H) sebesar 4.5088 Kkal/mol.
∆S = ∆H/∆T = 4.5088/300 = 0.0680 kkal/mol K
∆G = ∆H-T∆S = 4.5088- (300 x 0.0680)
= 0 kkal/mol
∆G ≈0 (artinya reaksi dalam keadaan setimbang).
d lnK/ dT = ∆H/ RT2
ln K = ∆H/ RT2
= 4.5088 / ( 8,314 x 300
2) = 0.60 x 10
-6
K = 1.00000060
reaktan, 311982.8849
madya, 622269.6785
produk, 312002.0261
0
100000
200000
300000
400000
500000
600000
700000
0 1 1 2 2 3 3 4
Kurva Energi Potensial
b. Metode DFT
Energi total (Kkal/Mol)
Reaktan 156552.92875
Madya 312318.3647
Produk 156554.54135
Sehingga diperoleh nilai perubahan entalpi (∆H) sebesar 1.6126 Kkal/mol.
∆S = ∆H/∆T = 1.6126/300 = 0.0680 kkal/mol K
∆G = ∆H-T∆S = 1.6126- (300 x 0.0680)
= 0 kkal/mol
∆G ≈0 (artinya reaksi dalam keadaan setimbang).
d lnK/ dT = ∆H/ RT2
ln K = ∆H/ RT2
= 1.6126 / ( 8,314 x 300
2) = 2.15 x 10
-6
K = 1.00000215
reaktan, 155679.3003
madya, 310583.1171
produk, 155683.8091
0
50000
100000
150000
200000
250000
300000
350000
0 1 1 2 2 3 3 4
Kurva Energi Total
E. Simpulan
Berdasarkan hasil percobaan yang dilakukan, nilai energi total masing-masing akan
berbeda apabila molecular dynamics diubah. Dari percobaan juga diperoleh:
Energi rata-rata reaktan sebesar 1.60841 kkal/mol
Energi rata-rata madya (intermediet) sebesar 16.7081 kkal/mol
Energi rata-rata produk sebesar 4.34881 kkal/mol
Perubahan entalpinya (∆H) berdasakan energi total sebesar 2.7404 kkal/mol
Energi aktivasi sebesar 15.09960 kkal/mol
Perubahan entropi sebesar 0.00913 kkal/mol
Energi Gibbs sebesar 0.0014 kkal/mol, ∆G ≈0 (artinya reaksi dalam keadaan setimbang).
Dengan nilai K sebesar 1.00000366
Energi ikat reaktan sebesar 212.0947 kkal/mol
Energi ikat produk sebesar 224.2237 kkal/mol
Perubahan entalpinya (∆H) berdasarkan energi ikat sebesar -12.129 kkal/mol
reaktan, 156552.9288
madya, 312318.3647
produk, 156554.5414
0
50000
100000
150000
200000
250000
300000
350000
0 1 1 2 2 3 3 4
Kurva Energi Total
Berdasarkan metode HF
Perubahan entalpi menurut energi kinetik sebesar 20.4119 Kkal/mol
Perubahan entalpi menurut energi potensial sebesar 24.9207 Kkal/mol
Perubahan entalpi menurut energi total sebesar 4.5088 Kkal/mol
Berdasarkan metode DFT
Perubahan entalpi menurut energi kinetik sebesar 17.0286 Kkal/mol
Perubahan entalpi menurut energi potensial sebesar 19.1412 Kkal/mol
Perubahan entalpi menurut energi total sebesar 1.6126 Kkal/mol
LAMPIRAN
Gambar senyawa dengan model ball and stick
Butanol
Asam Propanoat
Madya (intermediet)
Produk
dan
Program Mekanika Klasik MM2
1. Energi butanol dengan MM2
a. Calculation started
Warning: Some parameters are guessed (Quality = 1).
Iteration 27: Minimization terminated normally because the gradient norm is less than the
minimum gradient norm
Stretch: 0.1782
Bend: 0.7727
Stretch-Bend: 0.0765
Torsion: 0.0095
Non-1,4 VDW: -0.6145
1,4 VDW: 2.5225
Dipole/Dipole: 0.0000
Total: 2.9448
Calculation completed
b. Calculation started
Warning: Some parameters are guessed (Quality = 1).
Iteration 26: Minimization terminated normally because the gradient norm is less than the
minimum gradient norm
Stretch: 0.1700
Bend: 0.7612
Stretch-Bend: 0.0731
Torsion: 0.0126
Non-1,4 VDW: -0.6067
1,4 VDW: 2.5391
Dipole/Dipole: 0.0000
Total: 2.9493
Calculation completed
c. Calculation started
Warning: Some parameters are guessed (Quality = 1).
Iteration 19: Minimization terminated normally because the gradient norm is less than the
minimum gradient norm
Stretch: 0.1738
Bend: 0.7650
Stretch-Bend: 0.0745
Torsion: 0.0109
Non-1,4 VDW: -0.6080
1,4 VDW: 2.5307
Dipole/Dipole: 0.0000
Total: 2.9470
Calculation completed
d. Calculation started
Warning: Some parameters are guessed (Quality = 1).
Iteration 39: Minimization terminated normally because the gradient norm is less than the
minimum gradient norm
Stretch: 0.1687
Bend: 0.7558
Stretch-Bend: 0.0725
Torsion: 0.0099
Non-1,4 VDW: -0.6080
1,4 VDW: 2.5459
Dipole/Dipole: 0.0000
Total: 2.9449
Calculation completed
e. Calculation started
Warning: Some parameters are guessed (Quality = 1).
Iteration 26: Minimization terminated normally because the gradient norm is less than the
minimum gradient norm
Stretch: 0.1743
Bend: 0.7670
Stretch-Bend: 0.0748
Torsion: 0.0108
Non-1,4 VDW: -0.6110
1,4 VDW: 2.5300
Dipole/Dipole: 0.0000
Total: 2.9459
Calculation completed
2. Energi asam propanoat dengan MM2
a. Calculation started
Warning: Some parameters are guessed (Quality = 1).
Iteration 19: Minimization terminated normally because the gradient norm is less than the
minimum gradient norm
Stretch: 0.0877
Bend: 1.6738
Stretch-Bend: 0.0756
Torsion: -3.2390
Non-1,4 VDW: -0.0907
1,4 VDW: 0.4632
Dipole/Dipole: 1.5859
Total: 0.5565
Calculation completed
b. Calculation started
Warning: Some parameters are guessed (Quality = 1).
Iteration 19: Minimization terminated normally because the gradient norm is less than the
minimum gradient norm
Stretch: 0.0835
Bend: 1.6017
Stretch-Bend: 0.0725
Torsion: -3.2141
Non-1,4 VDW: -0.0913
1,4 VDW: 0.4834
Dipole/Dipole: 1.5830
Total: 0.5186
Calculation completed
c. Calculation started
Warning: Some parameters are guessed (Quality = 1).
Iteration 129: Minimization terminated normally because the gradient norm is less than the
minimum gradient norm
Stretch: 0.0772
Bend: 1.1378
Stretch-Bend: 0.0553
Torsion: -2.8981
Non-1,4 VDW: -0.3796
1,4 VDW: 0.5128
Dipole/Dipole: 1.5811
Total: 0.0865
Calculation completed
d. Calculation started
Warning: Some parameters are guessed (Quality = 1).
Iteration 34: Minimization terminated normally because the gradient norm is less than the
minimum gradient norm
Stretch: 0.0748
Bend: 1.1270
Stretch-Bend: 0.0539
Torsion: -2.8782
Non-1,4 VDW: -0.4056
1,4 VDW: 0.5284
Dipole/Dipole: 1.5792
Total: 0.0796
Calculation completed
e. Calculation started
Warning: Some parameters are guessed (Quality = 1).
Iteration 29: Minimization terminated normally because the gradient norm is less than the
minimum gradient norm
Stretch: 0.0731
Bend: 1.1077
Stretch-Bend: 0.0515
Torsion: -2.8390
Non-1,4 VDW: -0.4585
1,4 VDW: 0.5971
Dipole/Dipole: 1.5790
Total: 0.1110
Calculation completed
3. Energi madya (intermediet) dengan MM2
a. Calculation started
Adding lone pairs to O [O(20)]
Adding lone pairs to O [O(5)]
Warning: Some parameters are guessed (Quality = 1).
Iteration 62: Minimization terminated normally because the gradient norm is less than the
minimum gradient norm
Stretch: 0.7850
Bend: 2.4080
Stretch-Bend: 0.3622
Torsion: 0.0507
Non-1,4 VDW: -1.5450
1,4 VDW: 7.4285
Dipole/Dipole: 7.2188
Total: 16.7082
Calculation completed
b. Calculation started
Warning: Some parameters are guessed (Quality = 1).
Iteration 1: Minimization terminated normally because the gradient norm is less than the
minimum gradient norm
Stretch: 0.7877
Bend: 2.4049
Stretch-Bend: 0.3627
Torsion: 0.0507
Non-1,4 VDW: -1.5450
1,4 VDW: 7.4293
Dipole/Dipole: 7.2179
Total: 16.7081
Calculation completed
c. Calculation started
Warning: Some parameters are guessed (Quality = 1).
Iteration 1: Minimization terminated normally because the gradient norm is less than the
minimum gradient norm
Stretch: 0.7868
Bend: 2.4058
Stretch-Bend: 0.3624
Torsion: 0.0507
Non-1,4 VDW: -1.5449
1,4 VDW: 7.4293
Dipole/Dipole: 7.2180
Total: 16.7081
Calculation completed
d. Calculation started
Warning: Some parameters are guessed (Quality = 1).
Iteration 1: Minimization terminated normally because the gradient norm is less than the
minimum gradient norm
Stretch: 0.7876
Bend: 2.4041
Stretch-Bend: 0.3626
Torsion: 0.0507
Non-1,4 VDW: -1.5447
1,4 VDW: 7.4299
Dipole/Dipole: 7.2179
Total: 16.7081
Calculation completed
e. Calculation started
Warning: Some parameters are guessed (Quality = 1).
Iteration 1: Minimization terminated normally because the gradient norm is less than the
minimum gradient norm
Stretch: 0.7871
Bend: 2.4044
Stretch-Bend: 0.3624
Torsion: 0.0507
Non-1,4 VDW: -1.5446
1,4 VDW: 7.4300
Dipole/Dipole: 7.2181
Total: 16.7080
Calculation completed
4. Energi butil propanoat dengan MM2
a. Calculation started
Note: Some parameters are not finalized (Quality = 3).
Iteration 68: Minimization terminated normally because the gradient norm is less than the
minimum gradient norm
Stretch: 0.5170
Bend: 1.8333
Stretch-Bend: 0.2448
Torsion: -1.2242
Non-1,4 VDW: -1.3388
1,4 VDW: 6.6806
Dipole/Dipole: 1.9562
Total: 8.6689
Calculation completed
b. Calculation started
Note: Some parameters are not finalized (Quality = 3).
Iteration 109: Minimization terminated normally because the gradient norm is less than the
minimum gradient norm
Stretch: 0.5150
Bend: 1.8341
Stretch-Bend: 0.2446
Torsion: -1.2242
Non-1,4 VDW: -1.3389
1,4 VDW: 6.6803
Dipole/Dipole: 1.9579
Total: 8.6688
Calculation completed
c. Calculation started
Note: Some parameters are not finalized (Quality = 3).
Iteration 128: Minimization terminated normally because the gradient norm is less than the
minimum gradient norm
Stretch: 0.5152
Bend: 1.8333
Stretch-Bend: 0.2447
Torsion: -1.2241
Non-1,4 VDW: -1.3389
1,4 VDW: 6.6805
Dipole/Dipole: 1.9581
Total: 8.6688
Calculation completed
d. Calculation started
Note: Some parameters are not finalized (Quality = 3).
Iteration 129: Minimization terminated normally because the gradient norm is less than the
minimum gradient norm
Stretch: 0.5144
Bend: 1.8346
Stretch-Bend: 0.2446
Torsion: -1.2241
Non-1,4 VDW: -1.3389
1,4 VDW: 6.6802
Dipole/Dipole: 1.9580
Total: 8.6688
Calculation completed
e. Calculation started
Note: Some parameters are not finalized (Quality = 3).
Iteration 73: Minimization terminated normally because the gradient norm is less than the
minimum gradient norm
Stretch: 0.5152
Bend: 1.8337
Stretch-Bend: 0.2447
Torsion: -1.2240
Non-1,4 VDW: -1.3389
1,4 VDW: 6.6804
Dipole/Dipole: 1.9576
Total: 8.6687
Calculation completed
5. Energi air dengan MM2
a. Calculation started
Warning: Some parameters are guessed (Quality = 1).
Iteration 6: Minimization terminated normally because the gradient norm is less than the
minimum gradient norm
Stretch: 0.0000
Bend: 0.0288
Stretch-Bend: 0.0000
Torsion: 0.0000
Non-1,4 VDW: 0.0000
1,4 VDW: 0.0000
Dipole/Dipole: 0.0000
Total: 0.0288
Calculation completed
b. Calculation started
Warning: Some parameters are guessed (Quality = 1).
Iteration 7: Minimization terminated normally because the gradient norm is less than the
minimum gradient norm
Stretch: 0.0000
Bend: 0.0288
Stretch-Bend: 0.0000
Torsion: 0.0000
Non-1,4 VDW: 0.0000
1,4 VDW: 0.0000
Dipole/Dipole: 0.0000
Total: 0.0288
Calculation completed
c. Calculation started
Warning: Some parameters are guessed (Quality = 1).
Iteration 6: Minimization terminated normally because the gradient norm is less than the
minimum gradient norm
Stretch: 0.0000
Bend: 0.0288
Stretch-Bend: 0.0000
Torsion: 0.0000
Non-1,4 VDW: 0.0000
1,4 VDW: 0.0000
Dipole/Dipole: 0.0000
Total: 0.0289
Calculation completed
d. Calculation started
Warning: Some parameters are guessed (Quality = 1).
Iteration 6: Minimization terminated normally because the gradient norm is less than the
minimum gradient norm
Stretch: 0.0000
Bend: 0.0288
Stretch-Bend: 0.0000
Torsion: 0.0000
Non-1,4 VDW: 0.0000
1,4 VDW: 0.0000
Dipole/Dipole: 0.0000
Total: 0.0288
Calculation completed
e. Calculation started
Warning: Some parameters are guessed (Quality = 1).
Iteration 7: Minimization terminated normally because the gradient norm is less than the
minimum gradient norm
Stretch: 0.0000
Bend: 0.0288
Stretch-Bend: 0.0000
Torsion: 0.0000
Non-1,4 VDW: 0.0000
1,4 VDW: 0.0000
Dipole/Dipole: 0.0000
Total: 0.0288
Calculation completed
ENERGI IKAT
1. Butanol
Calculation started
Adding lone pairs to O [O(5)]
Warning: Some parameters are guessed (Quality = 1).
Iteration 44: Minimization terminated normally because the gradient norm is less than the
minimum gradient norm
Stretch: 125.8088
Bend: 1.6154
Stretch-Bend: -0.2088
Torsion: 0.0190
Non-1,4 VDW: 0.2044
1,4 VDW: 168.1119
Total: 295.5507
Note: Due to high VDW interactions, some terms were not computed.
cubic stretch: -2.0000
quartic stretch: 2.3330
p->dielec: 1.5000
p->dieled: 1.5000
Bond Length R(0) K(S) Energy
C-C 1.540 1.5230 4.4000 0.0931 [C(1)-C(2)]
C-H 1.114 1.1130 4.6000 0.0001 [C(1)-H(7)]
C-H 1.543 1.1130 4.6000 34.9016 [C(1)-H(8)]
C-H 1.114 1.1130 4.6000 0.0004 [C(1)-H(6)]
C-C 1.549 1.5230 4.4000 0.2103 [C(2)-C(3)]
C-H 1.116 1.1130 4.6000 0.0033 [C(2)-H(10)]
C-H 1.116 1.1130 4.6000 0.0038 [C(2)-H(9)]
C-C 1.540 1.5140 4.4000 0.2068 [C(3)-C(4)]
C-H 1.116 1.1130 4.6000 0.0036 [C(3)-H(12)]
C-H 1.116 1.1130 4.6000 0.0033 [C(3)-H(11)]
C-O 1.423 1.4080 5.3600 0.0801 [C(4)-O(5)]
C-H 1.112 1.1110 4.6000 0.0004 [C(4)-H(14)]
C-H 1.112 1.1110 4.6000 0.0005 [C(4)-H(13)]
O-H 0.966 0.9610 4.6000 0.0069 [O(5)-H(15)]
O-Lp 1.086 0.6000 4.6000 45.1757 [O(5)-Lp(16)]
O-Lp 1.085 0.6000 4.6000 45.1187 [O(5)-Lp(17)]
Energi ikat butanol = 125.8086 kkal/mol
2. Asam Propanoat
Calculation started
Warning: Some parameters are guessed (Quality = 1).
Iteration 95: Minimization terminated normally because the gradient norm is less than the
minimum gradient norm
Stretch: 131.3681
Bend: 1.3171
Stretch-Bend: -0.4075
Torsion: -2.8502
Non-1,4 VDW: -0.4016
1,4 VDW: 184.4035
Total: 313.4293
Note: Due to high VDW interactions, some terms were not computed.
cubic stretch: -2.0000
quartic stretch: 2.3330
p->dielec: 1.5000
p->dieled: 1.5000
Bond Length R(0) K(S) Energy
C-C 1.534 1.5230 4.4000 0.0359 [C(1)-C(2)]
C-H 1.542 1.1130 4.6000 34.8560 [C(1)-H(7)]
C-H 1.543 1.1130 4.6000 34.8866 [C(1)-H(8)]
C-H 1.113 1.1130 4.6000 0.0000 [C(1)-H(6)]
C-C 1.800 1.5090 4.4000 16.4890 [C(2)-C(3)]
C-H 1.115 1.1130 4.6000 0.0009 [C(2)-H(10)]
C-H 1.114 1.1130 4.6000 0.0004 [C(2)-H(9)]
C-O 1.207 1.2080 10.8000 0.0009 [C(3)-O(4)]
C-O 1.344 1.3380 5.0500 0.0139 [C(3)-O(5)]
O-H 0.974 0.9720 7.2000 0.0025 [O(5)-H(11)]
O-Lp 0.600 0.6000 4.6000 0.0000 [O(5)-Lp(12)]
O-Lp 1.085 0.6000 4.6000 45.0820 [O(5)-Lp(13)]
Energi Ikat Asam Propanoat = 86.2861 kkal/mol
3. Butil Propanoat
Calculation started
Note: Some parameters are not finalized (Quality = 3).
Iteration 70: Minimization terminated normally because the gradient norm is less than the
minimum gradient norm
Stretch: 157.1121
Bend: 3.4881
Stretch-Bend: -0.9652
Torsion: -1.2100
Non-1,4 VDW: -1.4493
1,4 VDW: 237.4288
Total: 394.4046
Note: Due to high VDW interactions, some terms were not computed.
cubic stretch: -2.0000
quartic stretch: 2.3330
p->dielec: 1.5000
p->dieled: 1.5000
Bond Length R(0) K(S) Energy
C-C 1.534 1.5230 4.4000 0.0352 [C(1)-C(2)]
C-H 1.113 1.1130 4.6000 0.0001 [C(1)-H(10)]
C-H 1.542 1.1130 4.6000 34.8732 [C(1)-H(11)]
C-H 1.543 1.1130 4.6000 34.8870 [C(1)-H(12)]
C-C 1.801 1.5090 4.4000 16.5979 [C(2)-C(3)]
C-H 1.114 1.1130 4.6000 0.0005 [C(2)-H(13)]
C-H 1.115 1.1130 4.6000 0.0008 [C(2)-H(14)]
C-O 1.209 1.2080 10.8000 0.0005 [C(3)-O(4)]
C-O 1.363 1.3380 5.0500 0.2182 [C(3)-O(5)]
O-C 1.417 1.3890 5.3600 0.2781 [O(5)-C(6)]
O-Lp 0.601 0.6000 4.6000 0.0006 [O(5)-Lp(24)]
O-Lp 0.601 0.6000 4.6000 0.0006 [O(5)-Lp(25)]
C-C 1.534 1.5140 4.4000 0.1248 [C(6)-C(7)]
C-H 1.114 1.1110 4.6000 0.0039 [C(6)-H(15)]
C-H 1.115 1.1110 4.6000 0.0040 [C(6)-H(16)]
C-C 1.550 1.5230 4.4000 0.2154 [C(7)-C(8)]
C-H 1.116 1.1130 4.6000 0.0036 [C(7)-H(17)]
C-H 1.116 1.1130 4.6000 0.0038 [C(7)-H(18)]
C-C 1.540 1.5230 4.4000 0.0919 [C(8)-C(9)]
C-H 1.116 1.1130 4.6000 0.0031 [C(8)-H(19)]
C-H 1.116 1.1130 4.6000 0.0030 [C(8)-H(20)]
C-H 1.114 1.1130 4.6000 0.0002 [C(9)-H(21)]
C-H 1.543 1.1130 4.6000 34.8816 [C(9)-H(22)]
C-H 1.543 1.1130 4.6000 34.8841 [C(9)-H(23)]
Energi Ikat Butil Propanoat = 157.1109 kkal/mol
4. Energi Ikat Air
Bond Length R(0) K(S) Energy
O-H 1.363 0.9420 4.6000 33.5564
O-H 1.363 0.9420 4.6000 33.5564
O-Lp 1.085 0.6000 4.6000 45.1037
O-Lp 0.600 0.6000 4.6000 0.0000
Energi Ikat Air = 67.1128 kkal/mol
Energi Ikat Reaktan = 212.0947 kkal/mol
Energi Ikat Produk = 224.2237 kkal/mol
Perubahan entalpi (∆H) berdasarkan energi ikat = Energi Ikat Reaktan – Energi Ikat Produk
= 212.0947 – 224.2237
= -12.129 kkal/mol
Metode HF
BUTANOL
------------ GAMESS Interface ------------
Model: Untitled-1
GAMESS Job: Compute Properties RHF/3-21G
Dipole = (0.021626, 1.895919, 0.000000) 1.896043 Debye
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-1
GAMESS Job: Compute Properties RHF/3-21G
Kinetic Energy = 144521.7831 Kcal/Mol
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-1
GAMESS Job: Compute Properties RHF/3-21G
Charges (Lowdin Charges):
C(1) -0.250077
C(2) -0.167327
C(3) -0.169446
C(4) 0.032651
O(5) -0.402779
H(6) 0.084501
H(7) 0.086108
H(8) 0.086108
H(9) 0.080039
H(10) 0.080039
H(11) 0.091559
H(12) 0.091559
H(13) 0.059284
H(14) 0.059284
H(15) 0.238498
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-1
GAMESS Job: Compute Properties RHF/3-21G
Lowdin Populations (Lowdin Populations):
C(1) 6.250077
C(2) 6.167327
C(3) 6.169446
C(4) 5.967349
O(5) 8.402779
H(6) 0.915499
H(7) 0.913892
H(8) 0.913892
H(9) 0.919961
H(10) 0.919961
H(11) 0.908441
H(12) 0.908441
H(13) 0.940716
H(14) 0.940716
H(15) 0.761502
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-1
GAMESS Job: Compute Properties RHF/3-21G
Charges (Mulliken Charges):
C(1) -0.558327
C(2) -0.429690
C(3) -0.410344
C(4) -0.041219
O(5) -0.690947
H(6) 0.192017
H(7) 0.193858
H(8) 0.193858
H(9) 0.198222
H(10) 0.198222
H(11) 0.215682
H(12) 0.215682
H(13) 0.177391
H(14) 0.177391
H(15) 0.368206
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-1
GAMESS Job: Compute Properties RHF/3-21G
Mulliken Populations (Mulliken Populations):
C(1) 6.558327
C(2) 6.429690
C(3) 6.410344
C(4) 6.041219
O(5) 8.690947
H(6) 0.807983
H(7) 0.806142
H(8) 0.806142
H(9) 0.801778
H(10) 0.801778
H(11) 0.784318
H(12) 0.784318
H(13) 0.822609
H(14) 0.822609
H(15) 0.631794
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-1
GAMESS Job: Compute Properties RHF/3-21G
Polarizibility:
AXIAL COMPONENTS WITH BASE FIELD OF 0.0010
ENERGY-BASED DIPOLE-BASED
DIPOLE Z: 2.4158453E-10 -1.6525611E-10
ALPHA XZ: -6.4301749E-08
ALPHA YZ: 1.2037453E-07
ALPHA ZZ: 4.0526404E+01 4.0525168E+01
BETA XZZ: 5.6208888E+00
BETA YZZ: -2.3168686E+00
BETA ZZZ: 1.0146550E-02 -6.8686464E-05
GAM ZZZZ: -9.3761514E+03 -3.6889671E+03
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-1
GAMESS Job: Compute Properties RHF/3-21G
Potential Energy = -289382.1585 Kcal/Mol
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-1
GAMESS Job: Compute Properties RHF/3-21G
Total Energy = -144860.3754 Kcal/Mol
------------------------------------------
ATOM LOWDIN
CHARGES
LOWDIN
POPULATIONS
MULLIKEN
CHARGES
MULLIKEN
POPULATIONS
1 C(1) -0.250077 6.25008 -0.558327 6.55833
2 C(2) -0.167327 6.16733 -0.42969 6.42969
3 C(3) -0.169446 6.16945 -0.410344 6.41034
4 C(4) 0.032651 5.96735 -0.041219 6.04122
5 O(5) -0.402779 8.40278 -0.690947 8.69095
6 H(6) 0.084501 0.915499 0.192017 0.807983
7 H(7) 0.086108 0.913892 0.193858 0.806142
8 H(8) 0.086108 0.913892 0.193858 0.806142
9 H(9) 0.080039 0.919961 0.198222 0.801778
10 H(10) 0.080039 0.919961 0.198222 0.801778
11 H(11) 0.091559 0.908441 0.215682 0.784318
12 H(12) 0.091559 0.908441 0.215682 0.784318
13 H(13) 0.059284 0.940716 0.177391 0.822609
14 H(14) 0.059284 0.940716 0.177391 0.822609
15 H(15) 0.238498 0.761502 0.368206 0.631794
------------ GAMESS Interface ------------
Model: Untitled-1
GAMESS Job: Compute Properties RHF/3-21G
Charges (Lowdin Charges):
C(1) -0.250077
C(2) -0.167327
C(3) -0.169446
C(4) 0.032651
O(5) -0.402779
H(6) 0.084501
H(7) 0.086108
H(8) 0.086108
H(9) 0.080039
H(10) 0.080039
H(11) 0.091559
H(12) 0.091559
H(13) 0.059284
H(14) 0.059284
H(15) 0.238498
Lowdin Populations (Lowdin Populations):
C(1) 6.250077
C(2) 6.167327
C(3) 6.169446
C(4) 5.967349
O(5) 8.402779
H(6) 0.915499
H(7) 0.913892
H(8) 0.913892
H(9) 0.919961
H(10) 0.919961
H(11) 0.908441
H(12) 0.908441
H(13) 0.940716
H(14) 0.940716
H(15) 0.761502
Charges (Mulliken Charges):
C(1) -0.558327
C(2) -0.429690
C(3) -0.410344
C(4) -0.041219
O(5) -0.690947
H(6) 0.192017
H(7) 0.193858
H(8) 0.193858
H(9) 0.198222
H(10) 0.198222
H(11) 0.215682
H(12) 0.215682
H(13) 0.177391
H(14) 0.177391
H(15) 0.368206
Mulliken Populations (Mulliken Populations):
C(1) 6.558327
C(2) 6.429690
C(3) 6.410344
C(4) 6.041219
O(5) 8.690947
H(6) 0.807983
H(7) 0.806142
H(8) 0.806142
H(9) 0.801778
H(10) 0.801778
H(11) 0.784318
H(12) 0.784318
H(13) 0.822609
H(14) 0.822609
H(15) 0.631794
Dipole = (0.021626, 1.895919, 0.000000) 1.896043 Debye
Kinetic Energy = 144521.7831 Kcal/Mol
Polarizibility:
AXIAL COMPONENTS WITH BASE FIELD OF 0.0010
ENERGY-BASED DIPOLE-BASED
DIPOLE Z: 2.4158453E-10 -1.6525611E-10
ALPHA XZ: -6.4301749E-08
ALPHA YZ: 1.2037453E-07
ALPHA ZZ: 4.0526404E+01 4.0525168E+01
BETA XZZ: 5.6208888E+00
BETA YZZ: -2.3168686E+00
BETA ZZZ: 1.0146550E-02 -6.8686464E-05
GAM ZZZZ: -9.3761514E+03 -3.6889671E+03
Potential Energy = -289382.1585 Kcal/Mol
Total Energy = -144860.3754 Kcal/Mol
------------------------------------------
ASAM PROPANOAT
------------ GAMESS Interface ------------
Model: Untitled-2
GAMESS Job: Compute Properties RHF/3-21G
Dipole = (0.860168, -1.226181, -0.401598) 1.550706 Debye
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-2
GAMESS Job: Compute Properties RHF/3-21G
Kinetic Energy = 166030.9082 Kcal/Mol
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-2
GAMESS Job: Compute Properties RHF/3-21G
Charges (Lowdin Charges):
C(1) -0.251800
C(2) -0.215795
C(3) 0.334465
O(4) -0.303402
O(5) -0.348106
H(6) 0.094073
H(7) 0.098405
H(8) 0.092776
H(9) 0.117100
H(10) 0.108761
H(11) 0.273523
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-2
GAMESS Job: Compute Properties RHF/3-21G
Lowdin Populations (Lowdin Populations):
C(1) 6.251800
C(2) 6.215795
C(3) 5.665535
O(4) 8.303402
O(5) 8.348106
H(6) 0.905927
H(7) 0.901595
H(8) 0.907224
H(9) 0.882900
H(10) 0.891239
H(11) 0.726477
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-2
GAMESS Job: Compute Properties RHF/3-21G
Charges (Mulliken Charges):
C(1) -0.578483
C(2) -0.516506
C(3) 0.839082
O(4) -0.591943
O(5) -0.694614
H(6) 0.209205
H(7) 0.218019
H(8) 0.208650
H(9) 0.255703
H(10) 0.245933
H(11) 0.404954
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-2
GAMESS Job: Compute Properties RHF/3-21G
Mulliken Populations (Mulliken Populations):
C(1) 6.578483
C(2) 6.516506
C(3) 5.160918
O(4) 8.591943
O(5) 8.694614
H(6) 0.790795
H(7) 0.781981
H(8) 0.791350
H(9) 0.744297
H(10) 0.754067
H(11) 0.595046
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-2
GAMESS Job: Compute Properties RHF/3-21G
Polarizibility:
AXIAL COMPONENTS WITH BASE FIELD OF 0.0010
ENERGY-BASED DIPOLE-BASED
DIPOLE Z: -1.5800343E-01 -1.5800359E-01
ALPHA XZ: -8.6683529E-01
ALPHA YZ: 2.9864094E-01
ALPHA ZZ: 2.5649013E+01 2.5660947E+01
BETA XZZ: -8.1133149E+00
BETA YZZ: 2.6049819E+00
BETA ZZZ: -8.2283691E-01 -7.0616962E-01
GAM ZZZZ: 1.4480293E+04 -1.2669247E+04
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-2
GAMESS Job: Compute Properties RHF/3-21G
Potential Energy = -332529.1333 Kcal/Mol
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-2
GAMESS Job: Compute Properties RHF/3-21G
Total Energy = -166498.2251 Kcal/Mol
------------------------------------------
ATOM LOWDIN
CHARGES
LOWDIN
POPULATIONS
MULLIKEN
CHARGES
MULLIKEN
POPULATIONS
1 C(1) -0.2518 6.2518 -0.578483 6.57848
2 C(2) -0.215795 6.2158 -0.516506 6.51651
3 C(3) 0.334465 5.66554 0.839082 5.16092
4 O(4) -0.303402 8.3034 -0.591943 8.59194
5 O(5) -0.348106 8.34811 -0.694614 8.69461
6 H(6) 0.094073 0.905927 0.209205 0.790795
7 H(7) 0.098405 0.901595 0.218019 0.781981
8 H(8) 0.092776 0.907224 0.20865 0.79135
9 H(9) 0.1171 0.8829 0.255703 0.744297
10 H(10) 0.108761 0.891239 0.245933 0.754067
11 H(11) 0.273523 0.726477 0.404954 0.595046
------------ GAMESS Interface ------------
Model: Untitled-2
GAMESS Job: Compute Properties RHF/3-21G
Charges (Lowdin Charges):
C(1) -0.251800
C(2) -0.215795
C(3) 0.334465
O(4) -0.303402
O(5) -0.348106
H(6) 0.094073
H(7) 0.098405
H(8) 0.092776
H(9) 0.117100
H(10) 0.108761
H(11) 0.273523
Lowdin Populations (Lowdin Populations):
C(1) 6.251800
C(2) 6.215795
C(3) 5.665535
O(4) 8.303402
O(5) 8.348106
H(6) 0.905927
H(7) 0.901595
H(8) 0.907224
H(9) 0.882900
H(10) 0.891239
H(11) 0.726477
Charges (Mulliken Charges):
C(1) -0.578483
C(2) -0.516506
C(3) 0.839082
O(4) -0.591943
O(5) -0.694614
H(6) 0.209205
H(7) 0.218019
H(8) 0.208650
H(9) 0.255703
H(10) 0.245933
H(11) 0.404954
Mulliken Populations (Mulliken Populations):
C(1) 6.578483
C(2) 6.516506
C(3) 5.160918
O(4) 8.591943
O(5) 8.694614
H(6) 0.790795
H(7) 0.781981
H(8) 0.791350
H(9) 0.744297
H(10) 0.754067
H(11) 0.595046
Dipole = (0.860168, -1.226181, -0.401598) 1.550706 Debye
Kinetic Energy = 166030.9082 Kcal/Mol
Polarizibility:
AXIAL COMPONENTS WITH BASE FIELD OF 0.0010
ENERGY-BASED DIPOLE-BASED
DIPOLE Z: -1.5800343E-01 -1.5800359E-01
ALPHA XZ: -8.6683529E-01
ALPHA YZ: 2.9864094E-01
ALPHA ZZ: 2.5649013E+01 2.5660947E+01
BETA XZZ: -8.1133149E+00
BETA YZZ: 2.6049819E+00
BETA ZZZ: -8.2283691E-01 -7.0616962E-01
GAM ZZZZ: 1.4480293E+04 -1.2669247E+04
Potential Energy = -332529.1333 Kcal/Mol
Total Energy = -166498.2251 Kcal/Mol
------------------------------------------
MADYA
------------ GAMESS Interface ------------
Model: Untitled-1
GAMESS Job: Compute Properties RHF/3-21G
Dipole = (1.131100, -3.006368, -0.000024) 3.212107 Debye
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-1
GAMESS Job: Compute Properties RHF/3-21G
Kinetic Energy = 309609.5388 Kcal/Mol
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-1
GAMESS Job: Compute Properties RHF/3-21G
Charges (Lowdin Charges):
C(1) 0.041102
C(2) -0.171302
C(3) -0.163449
C(4) -0.248976
O(5) -0.149381
C(6) 0.326140
C(7) -0.221430
C(8) -0.242729
O(9) -0.300623
O(10) -0.180642
H(11) 0.072233
H(12) 0.072258
H(13) 0.099424
H(14) 0.099460
H(15) 0.084755
H(16) 0.084782
H(17) 0.089687
H(18) 0.089398
H(19) 0.089422
H(20) 0.116689
H(21) 0.116698
H(22) 0.087543
H(23) 0.104452
H(24) 0.104487
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-1
GAMESS Job: Compute Properties RHF/3-21G
Lowdin Populations (Lowdin Populations):
C(1) 5.958898
C(2) 6.171302
C(3) 6.163449
C(4) 6.248976
O(5) 8.149381
C(6) 5.673860
C(7) 6.221430
C(8) 6.242729
O(9) 8.300623
O(10) 8.180642
H(11) 0.927767
H(12) 0.927742
H(13) 0.900576
H(14) 0.900540
H(15) 0.915245
H(16) 0.915218
H(17) 0.910313
H(18) 0.910602
H(19) 0.910578
H(20) 0.883311
H(21) 0.883302
H(22) 0.912457
H(23) 0.895548
H(24) 0.895513
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-1
GAMESS Job: Compute Properties RHF/3-21G
Charges (Mulliken Charges):
C(1) 0.000720
C(2) -0.435254
C(3) -0.429723
C(4) -0.560104
O(5) -0.352435
C(6) 0.926644
C(7) -0.558549
C(8) -0.545886
O(9) -0.583015
O(10) -0.483738
H(11) 0.200975
H(12) 0.200979
H(13) 0.230749
H(14) 0.230780
H(15) 0.206945
H(16) 0.206957
H(17) 0.199788
H(18) 0.199089
H(19) 0.199105
H(20) 0.251376
H(21) 0.251371
H(22) 0.194825
H(23) 0.224182
H(24) 0.224219
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-1
GAMESS Job: Compute Properties RHF/3-21G
Mulliken Populations (Mulliken Populations):
C(1) 5.999280
C(2) 6.435254
C(3) 6.429723
C(4) 6.560104
O(5) 8.352435
C(6) 5.073356
C(7) 6.558549
C(8) 6.545886
O(9) 8.583015
O(10) 8.483738
H(11) 0.799025
H(12) 0.799021
H(13) 0.769251
H(14) 0.769220
H(15) 0.793055
H(16) 0.793043
H(17) 0.800212
H(18) 0.800911
H(19) 0.800895
H(20) 0.748624
H(21) 0.748629
H(22) 0.805175
H(23) 0.775818
H(24) 0.775781
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-1
GAMESS Job: Compute Properties RHF/3-21G
Polarizibility:
AXIAL COMPONENTS WITH BASE FIELD OF 0.0010
ENERGY-BASED DIPOLE-BASED
DIPOLE Z: -9.3313398E-06 -9.3714123E-06
ALPHA XZ: 2.1373913E-04
ALPHA YZ: -1.8576432E-03
ALPHA ZZ: 6.3570947E+01 6.3584800E+01
BETA XZZ: -1.2279934E+01
BETA YZZ: 2.5266414E+00
BETA ZZZ: -7.6511242E-02 -5.5543200E-03
GAM ZZZZ: 1.6656259E+04 -1.0049424E+04
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-1
GAMESS Job: Compute Properties RHF/3-21G
Potential Energy = -620192.6559 Kcal/Mol
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-1
GAMESS Job: Compute Properties RHF/3-21G
Total Energy = -310583.1171 Kcal/Mol
------------------------------------------
ATOM LOWDIN
CHARGES
LOWDIN
POPULATIONS
MULLIKEN
CHARGES
MULLIKEN
POPULATIONS
1 C(1) 0.041102 5.9589 0.00072 5.99928
2 C(2) -0.171302 6.1713 -0.435254 6.43525
3 C(3) -0.163449 6.16345 -0.429723 6.42972
4 C(4) -0.248976 6.24898 -0.560104 6.5601
5 O(5) -0.149381 8.14938 -0.352435 8.35243
6 C(6) 0.32614 5.67386 0.926644 5.07336
7 C(7) -0.22143 6.22143 -0.558549 6.55855
8 C(8) -0.242729 6.24273 -0.545886 6.54589
9 O(9) -0.300623 8.30062 -0.583015 8.58301
10 O(10) -0.180642 8.18064 -0.483738 8.48374
11 H(11) 0.072233 0.927767 0.200975 0.799025
12 H(12) 0.072258 0.927742 0.200979 0.799021
13 H(13) 0.099424 0.900576 0.230749 0.769251
14 H(14) 0.09946 0.90054 0.23078 0.76922
15 H(15) 0.084755 0.915245 0.206945 0.793055
16 H(16) 0.084782 0.915218 0.206957 0.793043
17 H(17) 0.089687 0.910313 0.199788 0.800212
18 H(18) 0.089398 0.910602 0.199089 0.800911
19 H(19) 0.089422 0.910578 0.199105 0.800895
20 H(20) 0.116689 0.883311 0.251376 0.748624
21 H(21) 0.116698 0.883302 0.251371 0.748629
22 H(22) 0.087543 0.912457 0.194825 0.805175
23 H(23) 0.104452 0.895548 0.224182 0.775818
24 H(24) 0.104487 0.895513 0.224219 0.775781
------------ GAMESS Interface ------------
Model: Untitled-1
GAMESS Job: Compute Properties RHF/3-21G
Charges (Lowdin Charges):
C(1) 0.041102
C(2) -0.171302
C(3) -0.163449
C(4) -0.248976
O(5) -0.149381
C(6) 0.326140
C(7) -0.221430
C(8) -0.242729
O(9) -0.300623
O(10) -0.180642
H(11) 0.072233
H(12) 0.072258
H(13) 0.099424
H(14) 0.099460
H(15) 0.084755
H(16) 0.084782
H(17) 0.089687
H(18) 0.089398
H(19) 0.089422
H(20) 0.116689
H(21) 0.116698
H(22) 0.087543
H(23) 0.104452
H(24) 0.104487
Lowdin Populations (Lowdin Populations):
C(1) 5.958898
C(2) 6.171302
C(3) 6.163449
C(4) 6.248976
O(5) 8.149381
C(6) 5.673860
C(7) 6.221430
C(8) 6.242729
O(9) 8.300623
O(10) 8.180642
H(11) 0.927767
H(12) 0.927742
H(13) 0.900576
H(14) 0.900540
H(15) 0.915245
H(16) 0.915218
H(17) 0.910313
H(18) 0.910602
H(19) 0.910578
H(20) 0.883311
H(21) 0.883302
H(22) 0.912457
H(23) 0.895548
H(24) 0.895513
Charges (Mulliken Charges):
C(1) 0.000720
C(2) -0.435254
C(3) -0.429723
C(4) -0.560104
O(5) -0.352435
C(6) 0.926644
C(7) -0.558549
C(8) -0.545886
O(9) -0.583015
O(10) -0.483738
H(11) 0.200975
H(12) 0.200979
H(13) 0.230749
H(14) 0.230780
H(15) 0.206945
H(16) 0.206957
H(17) 0.199788
H(18) 0.199089
H(19) 0.199105
H(20) 0.251376
H(21) 0.251371
H(22) 0.194825
H(23) 0.224182
H(24) 0.224219
Mulliken Populations (Mulliken Populations):
C(1) 5.999280
C(2) 6.435254
C(3) 6.429723
C(4) 6.560104
O(5) 8.352435
C(6) 5.073356
C(7) 6.558549
C(8) 6.545886
O(9) 8.583015
O(10) 8.483738
H(11) 0.799025
H(12) 0.799021
H(13) 0.769251
H(14) 0.769220
H(15) 0.793055
H(16) 0.793043
H(17) 0.800212
H(18) 0.800911
H(19) 0.800895
H(20) 0.748624
H(21) 0.748629
H(22) 0.805175
H(23) 0.775818
H(24) 0.775781
Dipole = (1.131100, -3.006368, -0.000024) 3.212107 Debye
Kinetic Energy = 309609.5388 Kcal/Mol
Polarizibility:
AXIAL COMPONENTS WITH BASE FIELD OF 0.0010
ENERGY-BASED DIPOLE-BASED
DIPOLE Z: -9.3313398E-06 -9.3714123E-06
ALPHA XZ: 2.1373913E-04
ALPHA YZ: -1.8576432E-03
ALPHA ZZ: 6.3570947E+01 6.3584800E+01
BETA XZZ: -1.2279934E+01
BETA YZZ: 2.5266414E+00
BETA ZZZ: -7.6511242E-02 -5.5543200E-03
GAM ZZZZ: 1.6656259E+04 -1.0049424E+04
Potential Energy = -620192.6559 Kcal/Mol
Total Energy = -310583.1171 Kcal/Mol
------------------------------------------
PRODUK
------------ GAMESS Interface ------------
GAMESS Job: Compute Properties RHF/3-21G
Charges (Electron Density):
Charges (Electrostatic Potential):
Charges (Lowdin Charges):
C(1) -0.253358
C(2) -0.214945
C(3) 0.343772
O(4) -0.327847
O(5) -0.305829
C(6) 0.056465
C(7) -0.171924
C(8) -0.166154
C(9) -0.249355
H(10) 0.085039
H(11) 0.097037
H(12) 0.097073
H(13) 0.120532
H(14) 0.120549
H(15) 0.079194
H(16) 0.079228
H(17) 0.090665
H(18) 0.090703
H(19) 0.083625
H(20) 0.083655
H(21) 0.087818
H(22) 0.087016
H(23) 0.087042
Lowdin Populations (Lowdin Populations):
C(1) 6.253358
C(2) 6.214945
C(3) 5.656228
O(4) 8.327847
O(5) 8.305829
C(6) 5.943535
C(7) 6.171924
C(8) 6.166154
C(9) 6.249355
H(10) 0.914961
H(11) 0.902963
H(12) 0.902927
H(13) 0.879468
H(14) 0.879451
H(15) 0.920806
H(16) 0.920772
H(17) 0.909335
H(18) 0.909297
H(19) 0.916375
H(20) 0.916345
H(21) 0.912182
H(22) 0.912984
H(23) 0.912958
Charges (Mulliken Charges):
C(1) -0.557757
C(2) -0.545294
C(3) 0.919786
O(4) -0.622471
O(5) -0.736158
C(6) -0.018006
C(7) -0.429641
C(8) -0.429339
C(9) -0.559615
H(10) 0.192407
H(11) 0.212276
H(12) 0.212324
H(13) 0.256952
H(14) 0.256968
H(15) 0.211158
H(16) 0.211200
H(17) 0.214441
H(18) 0.214491
H(19) 0.204571
H(20) 0.204605
H(21) 0.197104
H(22) 0.194981
H(23) 0.195016
Mulliken Populations (Mulliken Populations):
C(1) 6.557757
C(2) 6.545294
C(3) 5.080214
O(4) 8.622471
O(5) 8.736158
C(6) 6.018006
C(7) 6.429641
C(8) 6.429339
C(9) 6.559615
H(10) 0.807593
H(11) 0.787724
H(12) 0.787676
H(13) 0.743048
H(14) 0.743032
H(15) 0.788842
H(16) 0.788800
H(17) 0.785559
H(18) 0.785509
H(19) 0.795429
H(20) 0.795395
H(21) 0.802896
H(22) 0.805019
H(23) 0.804984
Dipole = (0.644318, -1.831461, 0.000176) 1.941493 Debye
Kinetic Energy = 263197.1848 Kcal/Mol
Polarizibility:
AXIAL COMPONENTS WITH BASE FIELD OF 0.0010
ENERGY-BASED DIPOLE-BASED
DIPOLE Z: 6.9307816E-05 6.9265956E-05
ALPHA XZ: -1.1149112E-03
ALPHA YZ: -6.2243573E-04
ALPHA ZZ: 6.1898096E+01 6.1908189E+01
BETA XZZ: -8.5616255E+00
BETA YZZ: 1.0620140E+01
BETA ZZZ: -6.8212103E-04 -2.9114154E-03
GAM ZZZZ: 1.2334908E+04 -5.0393490E+03
Potential Energy = -527135.1954 Kcal/Mol
Total Energy = -263938.0106 Kcal/Mol
------------------------------------------
AIR
------------ GAMESS Interface ------------
Model: Untitled-4
GAMESS Job: Compute Properties RHF/3-21G
Dipole = (0.000002, 2.444608, 0.000000) 2.444608 Debye
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-4
GAMESS Job: Compute Properties RHF/3-21G
Kinetic Energy = 47396.3303 Kcal/Mol
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-4
GAMESS Job: Compute Properties RHF/3-21G
Charges (Lowdin Charges):
O(1) -0.460030
H(2) 0.230015
H(3) 0.230015
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-4
GAMESS Job: Compute Properties RHF/3-21G
Lowdin Populations (Lowdin Populations):
O(1) 8.460030
H(2) 0.769985
H(3) 0.769985
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-4
GAMESS Job: Compute Properties RHF/3-21G
Charges (Mulliken Charges):
O(1) -0.729872
H(2) 0.364936
H(3) 0.364936
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-4
GAMESS Job: Compute Properties RHF/3-21G
Mulliken Populations (Mulliken Populations):
O(1) 8.729872
H(2) 0.635064
H(3) 0.635064
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-4
GAMESS Job: Compute Properties RHF/3-21G
Polarizibility:
AXIAL COMPONENTS WITH BASE FIELD OF 0.0010
ENERGY-BASED DIPOLE-BASED
DIPOLE Z: 9.4739031E-12 8.9172929E-13
ALPHA XZ: 1.2582528E-12
ALPHA YZ: 1.9262369E-11
ALPHA ZZ: 8.1788613E-01 8.1814413E-01
BETA XZZ: -4.8309505E-07
BETA YZZ: -8.3144216E-01
BETA ZZZ: -1.4210855E-05 -1.0418532E-08
GAM ZZZZ: -5.0823701E+02 -5.7059633E+02
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-4
GAMESS Job: Compute Properties RHF/3-21G
Potential Energy = -94825.9378 Kcal/Mol
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-4
GAMESS Job: Compute Properties RHF/3-21G
Total Energy = -47429.6075 Kcal/Mol
------------------------------------------
ATOM LOWDIN
CHARGES
LOWDIN
POPULATIONS
MULLIKEN
CHARGES
MULLIKEN
POPULATIONS
1 O(1) -0.46003 8.46003 -0.729872 8.72987
2 H(2) 0.230015 0.769985 0.364936 0.635064
3 H(3) 0.230015 0.769985 0.364936 0.635064
------------ GAMESS Interface ------------
Model: Untitled-4
GAMESS Job: Compute Properties RHF/3-21G
Charges (Lowdin Charges):
O(1) -0.460030
H(2) 0.230015
H(3) 0.230015
Lowdin Populations (Lowdin Populations):
O(1) 8.460030
H(2) 0.769985
H(3) 0.769985
Charges (Mulliken Charges):
O(1) -0.729872
H(2) 0.364936
H(3) 0.364936
Mulliken Populations (Mulliken Populations):
O(1) 8.729872
H(2) 0.635064
H(3) 0.635064
Dipole = (0.000002, 2.444608, 0.000000) 2.444608 Debye
Kinetic Energy = 47396.3303 Kcal/Mol
Polarizibility:
AXIAL COMPONENTS WITH BASE FIELD OF 0.0010
ENERGY-BASED DIPOLE-BASED
DIPOLE Z: 9.4739031E-12 8.9172929E-13
ALPHA XZ: 1.2582528E-12
ALPHA YZ: 1.9262369E-11
ALPHA ZZ: 8.1788613E-01 8.1814413E-01
BETA XZZ: -4.8309505E-07
BETA YZZ: -8.3144216E-01
BETA ZZZ: -1.4210855E-05 -1.0418532E-08
GAM ZZZZ: -5.0823701E+02 -5.7059633E+02
Potential Energy = -94825.9378 Kcal/Mol
Total Energy = -47429.6075 Kcal/Mol
------------------------------------------
METODE DFT
BUTANOL
------------ GAMESS Interface ------------
Model: Untitled-1
GAMESS Job: Compute Properties B3LYP/3-21G
Dipole = (0.191441, 1.609880, -0.000005) 1.621223 Debye
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-1
GAMESS Job: Compute Properties B3LYP/3-21G
Kinetic Energy = 144652.3118 Kcal/Mol
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-1
GAMESS Job: Compute Properties B3LYP/3-21G
Charges (Lowdin Charges):
C(1) -0.253116
C(2) -0.161342
C(3) -0.169676
C(4) -0.004708
O(5) -0.341016
H(6) 0.084693
H(7) 0.086033
H(8) 0.086033
H(9) 0.079685
H(10) 0.079685
H(11) 0.088609
H(12) 0.088609
H(13) 0.056751
H(14) 0.056751
H(15) 0.223010
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-1
GAMESS Job: Compute Properties B3LYP/3-21G
Lowdin Populations (Lowdin Populations):
C(1) 6.253116
C(2) 6.161342
C(3) 6.169676
C(4) 6.004708
O(5) 8.341016
H(6) 0.915307
H(7) 0.913967
H(8) 0.913967
H(9) 0.920315
H(10) 0.920315
H(11) 0.911391
H(12) 0.911391
H(13) 0.943249
H(14) 0.943249
H(15) 0.776990
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-1
GAMESS Job: Compute Properties B3LYP/3-21G
Charges (Mulliken Charges):
C(1) -0.529180
C(2) -0.380874
C(3) -0.362569
C(4) -0.093116
O(5) -0.577818
H(6) 0.177957
H(7) 0.181619
H(8) 0.181619
H(9) 0.180453
H(10) 0.180453
H(11) 0.192827
H(12) 0.192827
H(13) 0.160448
H(14) 0.160448
H(15) 0.334903
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-1
GAMESS Job: Compute Properties B3LYP/3-21G
Mulliken Populations (Mulliken Populations):
C(1) 6.529180
C(2) 6.380874
C(3) 6.362569
C(4) 6.093116
O(5) 8.577818
H(6) 0.822043
H(7) 0.818381
H(8) 0.818381
H(9) 0.819547
H(10) 0.819547
H(11) 0.807173
H(12) 0.807173
H(13) 0.839552
H(14) 0.839552
H(15) 0.665097
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-1
GAMESS Job: Compute Properties B3LYP/3-21G
Polarizibility:
AXIAL COMPONENTS WITH BASE FIELD OF 0.0010
ENERGY-BASED DIPOLE-BASED
DIPOLE Z: 1.2789769E-10 -1.8182032E-06
ALPHA XZ: 1.4544656E-06
ALPHA YZ: -1.4818069E-06
ALPHA ZZ: 4.0545573E+01 4.0542269E+01
BETA XZZ: 9.7169580E+00
BETA YZZ: -5.6983280E+00
BETA ZZZ: -5.9685590E-04 2.0374621E-04
GAM ZZZZ: -5.0448534E+02 3.4971707E+03
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-1
GAMESS Job: Compute Properties B3LYP/3-21G
Potential Energy = -290371.8512 Kcal/Mol
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-1
GAMESS Job: Compute Properties B3LYP/3-21G
Total Energy = -145719.5394 Kcal/Mol
------------------------------------------
ATOM LOWDIN
CHARGES
LOWDIN
POPULATIONS
MULLIKEN
CHARGES
MULLIKEN
POPULATIONS
1 C(1) -0.253116 6.25312 -0.529180 6.52918
2 C(2) -0.161342 6.16134 -0.380874 6.38087
3 C(3) -0.169676 6.16968 -0.362569 6.36257
4 C(4) -0.004708 6.00471 -0.093116 6.09312
5 O(5) -0.341016 8.34102 -0.577818 8.57782
6 H(6) 0.084693 0.915307 0.177957 0.822043
7 H(7) 0.086033 0.913967 0.181619 0.818381
8 H(8) 0.086033 0.913967 0.181619 0.818381
9 H(9) 0.079685 0.920315 0.180453 0.819547
10 H(10) 0.079685 0.920315 0.180453 0.819547
11 H(11) 0.088609 0.911391 0.192827 0.807173
12 H(12) 0.088609 0.911391 0.192827 0.807173
13 H(13) 0.056751 0.943249 0.160448 0.839552
14 H(14) 0.056751 0.943249 0.160448 0.839552
15 H(15) 0.22301 0.77699 0.334903 0.665097
------------ GAMESS Interface ------------
Model: Untitled-1
GAMESS Job: Compute Properties B3LYP/3-21G
Charges (Lowdin Charges):
C(1) -0.253116
C(2) -0.161342
C(3) -0.169676
C(4) -0.004708
O(5) -0.341016
H(6) 0.084693
H(7) 0.086033
H(8) 0.086033
H(9) 0.079685
H(10) 0.079685
H(11) 0.088609
H(12) 0.088609
H(13) 0.056751
H(14) 0.056751
H(15) 0.223010
Lowdin Populations (Lowdin Populations):
C(1) 6.253116
C(2) 6.161342
C(3) 6.169676
C(4) 6.004708
O(5) 8.341016
H(6) 0.915307
H(7) 0.913967
H(8) 0.913967
H(9) 0.920315
H(10) 0.920315
H(11) 0.911391
H(12) 0.911391
H(13) 0.943249
H(14) 0.943249
H(15) 0.776990
Charges (Mulliken Charges):
C(1) -0.529180
C(2) -0.380874
C(3) -0.362569
C(4) -0.093116
O(5) -0.577818
H(6) 0.177957
H(7) 0.181619
H(8) 0.181619
H(9) 0.180453
H(10) 0.180453
H(11) 0.192827
H(12) 0.192827
H(13) 0.160448
H(14) 0.160448
H(15) 0.334903
Mulliken Populations (Mulliken Populations):
C(1) 6.529180
C(2) 6.380874
C(3) 6.362569
C(4) 6.093116
O(5) 8.577818
H(6) 0.822043
H(7) 0.818381
H(8) 0.818381
H(9) 0.819547
H(10) 0.819547
H(11) 0.807173
H(12) 0.807173
H(13) 0.839552
H(14) 0.839552
H(15) 0.665097
Dipole = (0.191441, 1.609880, -0.000005) 1.621223 Debye
Kinetic Energy = 144652.3118 Kcal/Mol
Polarizibility:
AXIAL COMPONENTS WITH BASE FIELD OF 0.0010
ENERGY-BASED DIPOLE-BASED
DIPOLE Z: 1.2789769E-10 -1.8182032E-06
ALPHA XZ: 1.4544656E-06
ALPHA YZ: -1.4818069E-06
ALPHA ZZ: 4.0545573E+01 4.0542269E+01
BETA XZZ: 9.7169580E+00
BETA YZZ: -5.6983280E+00
BETA ZZZ: -5.9685590E-04 2.0374621E-04
GAM ZZZZ: -5.0448534E+02 3.4971707E+03
Potential Energy = -290371.8512 Kcal/Mol
Total Energy = -145719.5394 Kcal/Mol
------------------------------------------
ASAM PROPANOAT
------------ GAMESS Interface ------------
Model: Untitled-3
GAMESS Job: Compute Properties B3LYP/3-21G
Dipole = (0.474943, -1.199996, -0.391539) 1.348653 Debye
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-3
GAMESS Job: Compute Properties B3LYP/3-21G
Kinetic Energy = 166206.6004 Kcal/Mol
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-3
GAMESS Job: Compute Properties B3LYP/3-21G
Charges (Lowdin Charges):
C(1) -0.251635
C(2) -0.213157
C(3) 0.206797
O(4) -0.219842
O(5) -0.261278
H(6) 0.090870
H(7) 0.095319
H(8) 0.091835
H(9) 0.109424
H(10) 0.103039
H(11) 0.248628
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-3
GAMESS Job: Compute Properties B3LYP/3-21G
Lowdin Populations (Lowdin Populations):
C(1) 6.251635
C(2) 6.213157
C(3) 5.793203
O(4) 8.219842
O(5) 8.261278
H(6) 0.909130
H(7) 0.904681
H(8) 0.908165
H(9) 0.890576
H(10) 0.896961
H(11) 0.751372
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-3
GAMESS Job: Compute Properties B3LYP/3-21G
Charges (Mulliken Charges):
C(1) -0.542164
C(2) -0.453986
C(3) 0.629855
O(4) -0.469951
O(5) -0.549663
H(6) 0.190887
H(7) 0.200440
H(8) 0.194676
H(9) 0.224052
H(10) 0.216115
H(11) 0.359739
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-3
GAMESS Job: Compute Properties B3LYP/3-21G
Mulliken Populations (Mulliken Populations):
C(1) 6.542164
C(2) 6.453986
C(3) 5.370145
O(4) 8.469951
O(5) 8.549663
H(6) 0.809113
H(7) 0.799560
H(8) 0.805324
H(9) 0.775948
H(10) 0.783885
H(11) 0.640261
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-3
GAMESS Job: Compute Properties B3LYP/3-21G
Polarizibility:
AXIAL COMPONENTS WITH BASE FIELD OF 0.0010
ENERGY-BASED DIPOLE-BASED
DIPOLE Z: -1.5405930E-01 -1.5404446E-01
ALPHA XZ: -1.0781738E+00
ALPHA YZ: 3.0547927E-01
ALPHA ZZ: 2.6227194E+01 2.6226712E+01
BETA XZZ: -5.1648254E+00
BETA YZZ: 3.5349251E+00
BETA ZZZ: 2.0176572E-01 -4.9255871E-02
GAM ZZZZ: -1.4340458E+03 6.7800385E+02
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-3
GAMESS Job: Compute Properties B3LYP/3-21G
Potential Energy = -333592.9186 Kcal/Mol
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-3
GAMESS Job: Compute Properties B3LYP/3-21G
Total Energy = -167386.3181 Kcal/Mol
------------------------------------------
ATOM LOWDIN
CHARGES
LOWDIN
POPULATIONS
MULLIKEN
CHARGES
MULLIKEN
POPULATIONS
1 C(1) -0.251635 6.25164 -0.542164 6.54216
2 C(2) -0.213157 6.21316 -0.453986 6.45399
3 C(3) 0.206797 5.7932 0.629855 5.37014
4 O(4) -0.219842 8.21984 -0.469951 8.46995
5 O(5) -0.261278 8.26128 -0.549663 8.54966
6 H(6) 0.09087 0.90913 0.190887 0.809113
7 H(7) 0.095319 0.904681 0.20044 0.79956
8 H(8) 0.091835 0.908165 0.194676 0.805324
9 H(9) 0.109424 0.890576 0.224052 0.775948
10 H(10) 0.103039 0.896961 0.216115 0.783885
11 H(11) 0.248628 0.751372 0.359739 0.640261
------------ GAMESS Interface ------------
Model: Untitled-3
GAMESS Job: Compute Properties B3LYP/3-21G
Charges (Lowdin Charges):
C(1) -0.251635
C(2) -0.213157
C(3) 0.206797
O(4) -0.219842
O(5) -0.261278
H(6) 0.090870
H(7) 0.095319
H(8) 0.091835
H(9) 0.109424
H(10) 0.103039
H(11) 0.248628
Lowdin Populations (Lowdin Populations):
C(1) 6.251635
C(2) 6.213157
C(3) 5.793203
O(4) 8.219842
O(5) 8.261278
H(6) 0.909130
H(7) 0.904681
H(8) 0.908165
H(9) 0.890576
H(10) 0.896961
H(11) 0.751372
Charges (Mulliken Charges):
C(1) -0.542164
C(2) -0.453986
C(3) 0.629855
O(4) -0.469951
O(5) -0.549663
H(6) 0.190887
H(7) 0.200440
H(8) 0.194676
H(9) 0.224052
H(10) 0.216115
H(11) 0.359739
Mulliken Populations (Mulliken Populations):
C(1) 6.542164
C(2) 6.453986
C(3) 5.370145
O(4) 8.469951
O(5) 8.549663
H(6) 0.809113
H(7) 0.799560
H(8) 0.805324
H(9) 0.775948
H(10) 0.783885
H(11) 0.640261
Dipole = (0.474943, -1.199996, -0.391539) 1.348653 Debye
Kinetic Energy = 166206.6004 Kcal/Mol
Polarizibility:
AXIAL COMPONENTS WITH BASE FIELD OF 0.0010
ENERGY-BASED DIPOLE-BASED
DIPOLE Z: -1.5405930E-01 -1.5404446E-01
ALPHA XZ: -1.0781738E+00
ALPHA YZ: 3.0547927E-01
ALPHA ZZ: 2.6227194E+01 2.6226712E+01
BETA XZZ: -5.1648254E+00
BETA YZZ: 3.5349251E+00
BETA ZZZ: 2.0176572E-01 -4.9255871E-02
GAM ZZZZ: -1.4340458E+03 6.7800385E+02
Potential Energy = -333592.9186 Kcal/Mol
Total Energy = -167386.3181 Kcal/Mol
------------------------------------------
MADYA
------------ GAMESS Interface ------------
GAMESS Job: Compute Properties B3LYP/3-21G
Charges (Electron Density):
Charges (Electrostatic Potential):
Charges (Lowdin Charges):
C(1) -0.000746
C(2) -0.167310
C(3) -0.157730
C(4) -0.251922
O(5) -0.114707
C(6) 0.191879
C(7) -0.213771
C(8) -0.246674
O(9) -0.223511
O(10) -0.097665
H(11) 0.068117
H(12) 0.068140
H(13) 0.097089
H(14) 0.097119
H(15) 0.084807
H(16) 0.084830
H(17) 0.090506
H(18) 0.089596
H(19) 0.089615
H(20) 0.111208
H(21) 0.111209
H(22) 0.087130
H(23) 0.101382
H(24) 0.101410
Lowdin Populations (Lowdin Populations):
C(1) 6.000746
C(2) 6.167310
C(3) 6.157730
C(4) 6.251922
O(5) 8.114707
C(6) 5.808121
C(7) 6.213771
C(8) 6.246674
O(9) 8.223511
O(10) 8.097665
H(11) 0.931883
H(12) 0.931860
H(13) 0.902911
H(14) 0.902881
H(15) 0.915193
H(16) 0.915170
H(17) 0.909494
H(18) 0.910404
H(19) 0.910385
H(20) 0.888792
H(21) 0.888791
H(22) 0.912870
H(23) 0.898618
H(24) 0.898590
Charges (Mulliken Charges):
C(1) -0.052482
C(2) -0.387486
C(3) -0.382649
C(4) -0.530815
O(5) -0.290095
C(6) 0.704480
C(7) -0.493703
C(8) -0.516258
O(9) -0.462457
O(10) -0.355476
H(11) 0.182320
H(12) 0.182330
H(13) 0.209322
H(14) 0.209344
H(15) 0.190133
H(16) 0.190159
H(17) 0.186490
H(18) 0.187265
H(19) 0.187274
H(20) 0.225229
H(21) 0.225217
H(22) 0.179144
H(23) 0.206341
H(24) 0.206372
Mulliken Populations (Mulliken Populations):
C(1) 6.052482
C(2) 6.387486
C(3) 6.382649
C(4) 6.530815
O(5) 8.290095
C(6) 5.295520
C(7) 6.493703
C(8) 6.516258
O(9) 8.462457
O(10) 8.355476
H(11) 0.817680
H(12) 0.817670
H(13) 0.790678
H(14) 0.790656
H(15) 0.809867
H(16) 0.809841
H(17) 0.813510
H(18) 0.812735
H(19) 0.812726
H(20) 0.774771
H(21) 0.774783
H(22) 0.820856
H(23) 0.793659
H(24) 0.793628
Dipole = (1.311906, -2.540368, 0.000072) 2.859120 Debye
Kinetic Energy = 309951.3138 Kcal/Mol
Polarizibility:
AXIAL COMPONENTS WITH BASE FIELD OF 0.0010
ENERGY-BASED DIPOLE-BASED
DIPOLE Z: 2.8405623E-05 2.8486273E-05
ALPHA XZ: -7.2529858E-05
ALPHA YZ: 3.1350598E-05
ALPHA ZZ: 6.3838017E+01 6.3835437E+01
BETA XZZ: -1.3309146E+01
BETA YZZ: 3.2906624E+00
BETA ZZZ: -2.1145752E-02 -1.3454380E-03
GAM ZZZZ: 5.0345079E+03 5.3030526E+03
Potential Energy = -622269.6785 Kcal/Mol
Total Energy = -312318.3647 Kcal/Mol
------------------------------------------
PRODUK
------------ GAMESS Interface ------------
GAMESS Job: Compute Properties B3LYP/3-21G
Charges (Electron Density):
Charges (Electrostatic Potential):
Charges (Lowdin Charges):
C(1) -0.256801
C(2) -0.209987
C(3) 0.215240
O(4) -0.242430
O(5) -0.199552
C(6) 0.011502
C(7) -0.171836
C(8) -0.161086
C(9) -0.252331
H(10) 0.084248
H(11) 0.094036
H(12) 0.094062
H(13) 0.114163
H(14) 0.114171
H(15) 0.079505
H(16) 0.079528
H(17) 0.089072
H(18) 0.089101
H(19) 0.083244
H(20) 0.083266
H(21) 0.088257
H(22) 0.087304
H(23) 0.087324
Lowdin Populations (Lowdin Populations):
C(1) 6.256801
C(2) 6.209987
C(3) 5.784760
O(4) 8.242430
O(5) 8.199552
C(6) 5.988498
C(7) 6.171836
C(8) 6.161086
C(9) 6.252331
H(10) 0.915752
H(11) 0.905964
H(12) 0.905938
H(13) 0.885837
H(14) 0.885829
H(15) 0.920495
H(16) 0.920472
H(17) 0.910928
H(18) 0.910899
H(19) 0.916756
H(20) 0.916734
H(21) 0.911743
H(22) 0.912696
H(23) 0.912676
Charges (Mulliken Charges):
C(1) -0.527874
C(2) -0.486370
C(3) 0.708370
O(4) -0.497133
O(5) -0.553979
C(6) -0.077788
C(7) -0.385826
C(8) -0.382146
C(9) -0.530330
H(10) 0.176782
H(11) 0.195026
H(12) 0.195052
H(13) 0.229403
H(14) 0.229397
H(15) 0.197382
H(16) 0.197398
H(17) 0.194372
H(18) 0.194397
H(19) 0.186905
H(20) 0.186918
H(21) 0.183405
H(22) 0.183309
H(23) 0.183330
Mulliken Populations (Mulliken Populations):
C(1) 6.527874
C(2) 6.486370
C(3) 5.291630
O(4) 8.497133
O(5) 8.553979
C(6) 6.077788
C(7) 6.385826
C(8) 6.382146
C(9) 6.530330
H(10) 0.823218
H(11) 0.804974
H(12) 0.804948
H(13) 0.770597
H(14) 0.770603
H(15) 0.802618
H(16) 0.802602
H(17) 0.805628
H(18) 0.805603
H(19) 0.813095
H(20) 0.813082
H(21) 0.816595
H(22) 0.816691
H(23) 0.816670
Dipole = (0.826259, -1.535133, 0.000127) 1.743370 Debye
Kinetic Energy = 263437.6309 Kcal/Mol
Polarizibility:
AXIAL COMPONENTS WITH BASE FIELD OF 0.0010
ENERGY-BASED DIPOLE-BASED
DIPOLE Z: 4.9855619E-05 4.9909394E-05
ALPHA XZ: -7.9235373E-04
ALPHA YZ: -3.4132338E-04
ALPHA ZZ: 6.1935529E+01 6.1931518E+01
BETA XZZ: -1.1798671E+01
BETA YZZ: 3.8288437E+00
BETA ZZZ: 1.1823431E-02 1.8137088E-02
GAM ZZZZ: -9.1474703E+03 1.3039514E+02
Potential Energy = -528899.0228 Kcal/Mol
Total Energy = -265461.3919 Kcal/Mol
------------------------------------------
AIR
------------ GAMESS Interface ------------
Model: Untitled-5
GAMESS Job: Compute Properties B3LYP/3-21G
Dipole = (-0.000002, 2.271498, 0.000000) 2.271498 Debye
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-5
GAMESS Job: Compute Properties B3LYP/3-21G
Kinetic Energy = 47455.3386 Kcal/Mol
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-5
GAMESS Job: Compute Properties B3LYP/3-21G
Charges (Lowdin Charges):
O(1) -0.425126
H(2) 0.212563
H(3) 0.212563
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-5
GAMESS Job: Compute Properties B3LYP/3-21G
Lowdin Populations (Lowdin Populations):
O(1) 8.425126
H(2) 0.787437
H(3) 0.787437
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-5
GAMESS Job: Compute Properties B3LYP/3-21G
Charges (Mulliken Charges):
O(1) -0.658743
H(2) 0.329371
H(3) 0.329371
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-5
GAMESS Job: Compute Properties B3LYP/3-21G
Mulliken Populations (Mulliken Populations):
O(1) 8.658743
H(2) 0.670629
H(3) 0.670629
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-5
GAMESS Job: Compute Properties B3LYP/3-21G
Polarizibility:
AXIAL COMPONENTS WITH BASE FIELD OF 0.0010
ENERGY-BASED DIPOLE-BASED
DIPOLE Z: -5.0922229E-11 8.5756265E-13
ALPHA XZ: -8.6967470E-12
ALPHA YZ: -1.1278187E-07
ALPHA ZZ: 8.8475279E-01 8.8445188E-01
BETA XZZ: 9.1805815E-04
BETA YZZ: 2.5592500E+00
BETA ZZZ: 1.3500312E-04 -5.6312546E-07
GAM ZZZZ: -9.9134922E+01 3.5286742E+02
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-5
GAMESS Job: Compute Properties B3LYP/3-21G
Potential Energy = -95103.0294 Kcal/Mol
------------------------------------------
------------ GAMESS Interface ------------
Model: Untitled-5
GAMESS Job: Compute Properties B3LYP/3-21G
Total Energy = -47647.6908 Kcal/Mol
------------------------------------------
ATOM LOWDIN
CHARGES
LOWDIN
POPULATIONS
MULLIKEN
CHARGES
MULLIKEN
POPULATIONS
1 O(1) -0.425126 8.42513 -0.658743 8.65874
2 H(2) 0.212563 0.787437 0.329371 0.670629
3 H(3) 0.212563 0.787437 0.329371 0.670629
------------ GAMESS Interface ------------
Model: Untitled-5
GAMESS Job: Compute Properties B3LYP/3-21G
Charges (Lowdin Charges):
O(1) -0.425126
H(2) 0.212563
H(3) 0.212563
Lowdin Populations (Lowdin Populations):
O(1) 8.425126
H(2) 0.787437
H(3) 0.787437
Charges (Mulliken Charges):
O(1) -0.658743
H(2) 0.329371
H(3) 0.329371
Mulliken Populations (Mulliken Populations):
O(1) 8.658743
H(2) 0.670629
H(3) 0.670629
Dipole = (-0.000002, 2.271498, 0.000000) 2.271498 Debye
Kinetic Energy = 47455.3386 Kcal/Mol
Polarizibility:
AXIAL COMPONENTS WITH BASE FIELD OF 0.0010
ENERGY-BASED DIPOLE-BASED
DIPOLE Z: -5.0922229E-11 8.5756265E-13
ALPHA XZ: -8.6967470E-12
ALPHA YZ: -1.1278187E-07
ALPHA ZZ: 8.8475279E-01 8.8445188E-01
BETA XZZ: 9.1805815E-04
BETA YZZ: 2.5592500E+00
BETA ZZZ: 1.3500312E-04 -5.6312546E-07
GAM ZZZZ: -9.9134922E+01 3.5286742E+02
Potential Energy = -95103.0294 Kcal/Mol
Total Energy = -47647.6908 Kcal/Mol
------------------------------------------
Butanol
Total Charge Density
Molecular Orbital
Asam Propanoat
Total Charge Density
Molecular Orbital
Madya
Total Charge Density
Molecular Orbital
Produk
Total Charge Density
Molecular Orbital
Air
Total Charge Density
Molecular Orbital