GENERAL INFO
Title:
bitertanol_RR_CONF86_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205360
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
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03062385
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03062385
Eh
Zero-point correction
0.398166
Eh
Thermal correction to Energy
0.420975
Eh
Thermal correction to Enthalpy
0.421919
Eh
Thermal correction to Gibbs Free Energy
0.343389
Eh
Sum of electronic and zero-point Energies
-1090.632458
Eh
Sum of electronic and thermal Energies
-1090.609649
Eh
Sum of electronic and thermal Enthalpies
-1090.608705
Eh
Sum of electronic and thermal Free Energies
-1090.687235
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.8855
21.1082
27.9877
54.4814
56.5195
59.9771
67.3341
78.0487
83.8009
128.5337
163.2984
189.6653
217.5674
235.9538
246.4695
262.2868
272.3024
276.1916
298.2706
309.3374
320.5549
329.5879
378.1371
388.4428
392.6585
408.7144
417.1350
421.2591
429.1106
474.7884
516.5169
529.9036
549.8185
561.1818
600.7680
617.4183
630.3451
652.5654
668.2177
691.6300
710.8392
734.2549
735.8252
760.8686
778.2254
811.1275
831.5061
843.4452
852.8383
860.1109
890.8732
906.7461
912.9019
914.0863
936.4875
941.5045
949.6790
968.2540
970.9769
985.9459
996.6747
1008.1827
1010.1701
1010.3201
1017.9853
1020.8598
1038.2042
1046.0903
1061.8570
1066.9914
1079.9825
1104.6483
1122.2337
1130.3558
1151.2517
1178.7423
1197.3950
1205.6084
1210.9774
1223.4157
1225.8042
1235.1513
1245.1988
1260.1038
1265.9471
1291.4230
1299.0730
1303.6208
1325.0984
1342.5436
1354.3847
1359.8012
1361.7661
1388.5160
1395.3922
1397.7794
1420.5829
1423.9558
1434.6333
1439.8297
1472.8008
1474.4944
1474.9760
1479.5170
1485.8310
1490.3246
1497.3329
1509.7352
1516.1409
1537.5433
1544.8015
1602.4545
1618.8912
1635.6204
1642.9687
3017.1014
3020.0548
3026.1885
3046.6815
3077.5344
3082.6306
3084.2561
3089.1199
3095.7997
3109.4462
3129.0986
3164.4359
3169.7861
3177.4568
3179.9808
3182.5065
3185.4009
3192.7149
3195.3568
3217.2747
3262.4715
3268.9410
3826.2188
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03062385
Eh
Energy
Value
Units
HF
-1091.0306239
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03062385
Eh
Energy
Value
Units
HF
-1091.0306239
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.10369351
Eh
Energy
Value
Units
HF
-1091.1036935
Eh
Report data
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