GENERAL INFO
Title:
bitertanol_RR_CONF54_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205381
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:
-1091.03147551
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03147551
Eh
Zero-point correction
0.398432
Eh
Thermal correction to Energy
0.421089
Eh
Thermal correction to Enthalpy
0.422033
Eh
Thermal correction to Gibbs Free Energy
0.344124
Eh
Sum of electronic and zero-point Energies
-1090.633043
Eh
Sum of electronic and thermal Energies
-1090.610386
Eh
Sum of electronic and thermal Enthalpies
-1090.609442
Eh
Sum of electronic and thermal Free Energies
-1090.687352
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.6138
24.7594
36.2471
50.9880
55.3015
66.7710
71.4278
80.7041
87.0097
132.5067
172.1507
188.5449
228.9086
240.7288
254.4737
266.6903
271.3394
292.6831
304.3272
319.0471
325.9631
346.4755
367.5373
377.9823
396.3565
399.3264
415.7608
425.0552
428.1368
475.6086
511.9947
529.7181
547.9912
560.7363
610.4943
618.8162
630.7634
652.8149
670.1988
694.2014
711.3006
731.6390
734.1808
760.6426
779.4161
811.9249
827.5749
841.8357
851.3075
860.6528
887.2159
912.5219
914.8609
915.5778
937.3858
947.5341
948.1138
965.3235
974.1489
984.8326
997.0086
1008.6335
1011.5938
1011.9107
1017.8604
1029.2308
1036.6943
1038.7060
1062.5605
1073.3803
1101.0168
1105.6164
1123.0979
1128.4209
1147.9934
1179.4402
1188.4489
1202.1489
1208.3862
1216.6857
1226.6828
1244.3022
1252.4768
1257.3356
1287.4231
1293.5445
1299.0750
1303.4512
1322.7126
1334.4448
1341.9985
1356.3003
1362.6433
1396.5746
1400.1810
1403.4805
1412.7398
1426.9795
1432.4986
1435.2486
1470.6896
1473.7583
1474.9156
1476.0647
1481.1357
1495.7142
1498.7965
1508.3081
1515.6297
1538.7531
1543.3396
1602.1611
1618.4333
1635.6878
1642.8335
3020.4879
3024.8744
3030.5593
3044.0634
3082.2549
3085.0348
3089.8219
3099.3759
3100.2795
3103.6321
3120.0023
3164.6569
3169.8737
3177.6269
3180.4495
3183.2935
3185.9658
3192.9690
3195.7316
3213.3708
3262.9207
3270.1154
3798.7993
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03147551
Eh
Energy
Value
Units
HF
-1091.0314755
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03147551
Eh
Energy
Value
Units
HF
-1091.0314755
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.10468011
Eh
Energy
Value
Units
HF
-1091.1046801
Eh
Report data
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