GENERAL INFO
Title:
bitertanol_RS_CONF12_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205313
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:
-1091.03923842
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03923842
Eh
Zero-point correction
0.398580
Eh
Thermal correction to Energy
0.421014
Eh
Thermal correction to Enthalpy
0.421958
Eh
Thermal correction to Gibbs Free Energy
0.345947
Eh
Sum of electronic and zero-point Energies
-1090.640659
Eh
Sum of electronic and thermal Energies
-1090.618225
Eh
Sum of electronic and thermal Enthalpies
-1090.617280
Eh
Sum of electronic and thermal Free Energies
-1090.693291
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.1540
35.9046
43.2140
58.2853
63.8463
79.6426
84.5422
94.8214
100.0502
132.1751
176.8964
183.8189
216.7679
228.5857
247.8903
267.7387
289.3003
293.1533
312.0420
329.4958
333.2904
354.2713
361.5794
381.7399
389.4974
409.4804
416.0363
429.2027
438.0661
476.3384
510.1679
533.2389
551.3543
562.6213
590.9330
615.5195
631.0076
652.2620
677.9343
690.8466
710.8652
723.4583
736.1017
776.6654
778.5427
814.5329
834.0831
843.4461
855.3488
858.3723
877.5792
911.0363
918.6627
935.4937
943.8206
949.2452
952.4832
968.1445
972.5429
985.1893
993.4791
1008.0723
1009.5139
1017.5972
1020.6161
1025.1162
1034.8362
1040.6652
1054.0516
1066.3620
1075.4851
1098.7351
1106.1862
1142.6939
1151.0211
1181.7628
1192.6633
1201.2039
1208.6223
1215.6542
1220.9072
1232.7485
1237.7199
1259.9708
1295.2876
1299.3007
1301.5755
1304.7115
1323.8628
1337.9368
1348.2578
1360.6788
1363.8472
1394.8351
1398.2195
1401.1602
1403.9041
1416.6729
1433.8295
1439.6427
1466.7171
1475.4041
1475.4361
1483.2381
1487.9701
1499.9989
1506.3657
1517.1446
1519.7145
1530.6502
1545.9287
1603.7426
1619.9976
1637.1830
1644.6820
3000.4424
3019.7515
3023.4748
3030.9734
3078.2728
3083.0189
3086.0464
3095.1553
3112.0357
3117.3221
3127.8434
3160.2286
3166.0578
3174.2531
3176.5417
3179.4562
3182.4161
3189.0579
3191.5245
3217.5176
3250.7602
3266.2326
3787.0463
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03923842
Eh
Energy
Value
Units
HF
-1091.0392384
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03923842
Eh
Energy
Value
Units
HF
-1091.0392384
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.11252740
Eh
Energy
Value
Units
HF
-1091.1125274
Eh
Report data
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