GENERAL INFO
Title:
bitertanol_RR_CONF86_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205417
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C20H23N3O2
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP TD-FC - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03809031
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03809031
Eh
Zero-point correction
0.398266
Eh
Thermal correction to Energy
0.420974
Eh
Thermal correction to Enthalpy
0.421918
Eh
Thermal correction to Gibbs Free Energy
0.344476
Eh
Sum of electronic and zero-point Energies
-1090.639824
Eh
Sum of electronic and thermal Energies
-1090.617117
Eh
Sum of electronic and thermal Enthalpies
-1090.616173
Eh
Sum of electronic and thermal Free Energies
-1090.693615
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.0228
28.3802
33.9749
57.5138
59.0961
66.0046
71.6543
85.9564
95.1083
130.7933
163.2794
191.4607
214.9736
240.0455
245.1420
252.4711
270.4736
276.4832
292.5102
305.6785
318.4945
327.9422
378.9516
389.1024
392.3212
409.2076
417.0185
420.2305
432.2718
475.2491
519.5338
528.9591
549.8731
563.3780
601.2566
618.2380
631.0056
653.1911
671.2939
694.3514
711.6279
735.0942
737.5362
763.8196
778.8437
812.6229
835.8413
844.9929
855.6492
860.3488
881.3257
907.0076
913.4704
935.8399
941.0728
943.1005
950.0393
969.3263
970.8368
986.0970
995.4409
1009.0950
1009.2980
1011.5325
1018.5754
1022.8859
1038.0306
1046.5009
1061.8201
1067.9584
1079.3584
1103.5146
1105.3809
1140.5131
1150.5519
1181.8004
1196.3344
1205.9647
1210.6123
1218.9477
1224.5453
1236.5914
1246.4840
1259.7147
1265.4895
1293.0794
1299.3259
1304.4906
1326.5133
1341.9970
1355.2032
1360.6353
1366.1751
1390.6259
1398.2058
1401.2262
1419.1681
1428.4016
1433.1685
1437.9570
1471.4985
1475.4591
1477.2879
1483.4919
1488.4744
1496.2005
1501.5963
1514.5997
1517.1962
1534.0953
1544.9539
1603.4263
1619.6976
1637.3283
1644.8896
3014.3437
3018.1329
3024.3354
3044.4147
3073.8447
3078.5292
3081.2780
3086.7665
3095.5644
3096.5113
3130.6598
3160.0181
3165.6928
3173.7831
3175.9321
3177.8276
3181.4118
3188.9534
3192.4747
3217.6819
3248.0600
3259.1789
3835.5351
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03809031
Eh
Energy
Value
Units
HF
-1091.0380903
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03809031
Eh
Energy
Value
Units
HF
-1091.0380903
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.11156058
Eh
Energy
Value
Units
HF
-1091.1115606
Eh
Report data
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