GENERAL INFO
Title:
bitertanol_RR_CONF9_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205413
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:
-1091.03897695
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03897695
Eh
Zero-point correction
0.398691
Eh
Thermal correction to Energy
0.421171
Eh
Thermal correction to Enthalpy
0.422116
Eh
Thermal correction to Gibbs Free Energy
0.345223
Eh
Sum of electronic and zero-point Energies
-1090.640286
Eh
Sum of electronic and thermal Energies
-1090.617806
Eh
Sum of electronic and thermal Enthalpies
-1090.616861
Eh
Sum of electronic and thermal Free Energies
-1090.693754
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.7178
31.5137
39.8679
52.6365
57.3833
61.7454
65.1022
75.8671
89.5541
142.9721
171.4566
186.0886
227.6508
239.9224
249.8712
276.3216
286.2242
296.5232
304.2616
334.3147
343.0082
348.5471
363.8279
388.5881
396.5852
416.0830
426.3729
435.0678
456.2320
471.2631
510.6618
532.6438
552.9481
561.6295
613.0033
618.4343
631.2311
653.1967
676.7804
692.6613
711.7658
731.2086
736.8008
760.8300
779.1213
812.3944
829.7290
840.8419
852.7697
859.1533
885.7776
901.0759
912.1574
936.9633
947.3194
948.1578
949.1472
964.0654
974.4850
981.0945
994.2188
1009.9494
1010.1668
1018.0734
1023.6050
1036.0185
1038.7696
1048.7702
1055.0667
1063.4734
1089.1274
1100.9165
1105.8210
1143.1401
1146.7179
1182.4889
1196.4675
1203.8010
1207.7695
1214.3708
1219.1328
1239.5396
1241.6776
1261.7751
1280.2640
1295.3582
1297.6681
1304.1439
1324.7047
1335.3577
1342.5061
1359.2762
1360.2330
1399.3196
1401.0115
1406.7037
1414.0482
1427.8952
1434.4615
1437.9440
1475.6223
1477.5361
1479.5149
1484.9648
1487.0423
1499.9901
1511.2043
1513.0285
1517.4077
1527.9204
1544.0254
1603.2736
1619.7487
1637.1255
1644.2023
3017.6941
3020.2025
3027.0569
3064.5867
3079.6483
3081.2300
3083.5419
3087.4453
3096.7121
3097.9867
3103.9404
3160.4506
3166.1700
3173.0320
3174.8388
3177.7769
3181.8065
3189.3868
3191.9716
3209.4262
3248.6388
3267.4912
3797.1379
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03897695
Eh
Energy
Value
Units
HF
-1091.038977
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03897695
Eh
Energy
Value
Units
HF
-1091.038977
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.11248477
Eh
Energy
Value
Units
HF
-1091.1124848
Eh
Report data
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