GENERAL INFO
Title:
bitertanol_RS_CONF16_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205309
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:
-1091.03923836
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03923836
Eh
Zero-point correction
0.398584
Eh
Thermal correction to Energy
0.421017
Eh
Thermal correction to Enthalpy
0.421961
Eh
Thermal correction to Gibbs Free Energy
0.345945
Eh
Sum of electronic and zero-point Energies
-1090.640655
Eh
Sum of electronic and thermal Energies
-1090.618222
Eh
Sum of electronic and thermal Enthalpies
-1090.617277
Eh
Sum of electronic and thermal Free Energies
-1090.693293
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.1262
35.8437
43.1220
58.2285
63.7985
79.6181
84.5072
94.7942
100.0271
132.1600
176.9000
183.8135
216.7494
228.5620
247.8791
267.7523
289.3671
293.1371
312.0088
329.5814
333.3271
354.2832
362.3701
382.3979
389.5826
409.4829
416.0248
429.1893
438.0712
476.3305
510.1646
533.2405
551.3539
562.6061
590.9274
615.5235
631.0080
652.2583
677.9400
690.8458
710.8588
723.4629
736.0969
776.6573
778.5381
814.5242
834.0722
843.4450
855.3399
858.3665
877.5661
911.0251
918.6410
935.4885
943.8092
949.2389
952.4842
968.1412
972.5300
985.1850
993.4766
1008.0698
1009.5247
1017.5976
1020.6159
1025.1731
1034.8264
1040.6659
1054.0573
1066.3701
1075.5378
1098.7370
1106.1959
1142.6835
1151.0214
1181.7672
1192.6662
1201.1982
1208.6254
1215.6652
1220.9045
1232.7376
1237.7223
1259.9809
1295.2760
1299.3209
1301.5966
1304.7315
1323.8890
1337.9528
1348.2572
1360.6861
1363.8619
1394.8249
1398.1853
1401.1287
1403.8813
1416.6893
1433.8147
1439.6593
1466.6752
1475.4019
1475.4450
1483.2391
1487.9687
1499.9699
1506.3576
1517.1511
1519.7125
1530.6237
1545.9377
1603.7613
1620.0164
1637.2085
1644.7114
3000.4395
3019.7773
3023.4904
3031.0026
3078.3162
3083.0629
3086.0799
3095.1626
3112.0917
3117.4390
3127.8140
3160.2445
3166.0719
3174.2703
3176.5581
3179.4733
3182.4314
3189.0745
3191.5379
3217.5077
3250.8026
3266.2325
3786.9434
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03923836
Eh
Energy
Value
Units
HF
-1091.0392384
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03923836
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:
-1091.11252808
Eh
Energy
Value
Units
HF
-1091.1125281
Eh
Report data
This HTML file