GENERAL INFO
Title:
fenarimol_CONF14_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/215343
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C17H12Cl2N2O
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:
-1760.47199947
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.47199947
Eh
Zero-point correction
0.251564
Eh
Thermal correction to Energy
0.269572
Eh
Thermal correction to Enthalpy
0.270516
Eh
Thermal correction to Gibbs Free Energy
0.203961
Eh
Sum of electronic and zero-point Energies
-1760.220436
Eh
Sum of electronic and thermal Energies
-1760.202428
Eh
Sum of electronic and thermal Enthalpies
-1760.201484
Eh
Sum of electronic and thermal Free Energies
-1760.268039
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.5477
37.8028
56.9514
66.3106
77.2672
94.1875
133.2792
150.5542
189.7491
198.5088
235.4862
256.9150
277.9473
292.2137
312.5953
338.5690
353.4593
386.9830
411.4411
425.1173
426.6902
456.6606
462.0994
489.5418
506.1979
533.9693
554.9773
608.1092
641.0673
646.9979
650.8361
699.5311
712.1132
737.1627
747.0116
748.9698
761.5078
770.4884
837.3384
842.0291
876.1836
908.2500
934.3375
952.0504
974.7115
978.0284
992.2127
1006.5201
1009.1542
1013.9812
1024.4128
1029.0997
1048.6759
1067.7221
1074.5446
1098.0457
1130.0302
1145.8561
1152.3665
1177.5182
1187.8030
1190.7427
1210.9111
1219.5039
1239.5931
1246.9420
1291.9930
1307.8350
1319.2128
1336.3084
1350.3002
1386.4420
1428.8519
1454.3048
1457.0918
1459.3032
1491.5138
1519.8173
1599.1158
1603.6039
1612.9155
1617.0183
1626.5827
1630.5005
3175.5275
3175.8467
3179.2545
3184.7220
3189.0190
3190.4715
3194.7555
3201.7865
3204.8137
3209.2438
3212.7849
3772.3369
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.47199947
Eh
Energy
Value
Units
HF
-1760.4719995
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.47199947
Eh
Energy
Value
Units
HF
-1760.4719995
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.53935382
Eh
Energy
Value
Units
HF
-1760.5393538
Eh
Report data
This HTML file