GENERAL INFO
Title:
pyrifenox_Z_CONF16_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214341
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C14H12Cl2N2O
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:
-1646.06428763
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.06428763
Eh
Zero-point correction
0.231309
Eh
Thermal correction to Energy
0.248913
Eh
Thermal correction to Enthalpy
0.249857
Eh
Thermal correction to Gibbs Free Energy
0.181932
Eh
Sum of electronic and zero-point Energies
-1645.832978
Eh
Sum of electronic and thermal Energies
-1645.815374
Eh
Sum of electronic and thermal Enthalpies
-1645.814430
Eh
Sum of electronic and thermal Free Energies
-1645.882356
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.4923
22.2245
29.3333
39.4693
58.9531
78.3864
121.0636
128.4448
165.5153
172.3067
179.1082
204.8357
240.8683
299.9882
328.9862
342.1370
378.8595
391.4874
403.7756
407.4636
448.5311
458.6351
478.5006
560.0855
580.8339
617.1373
631.3231
643.6965
694.9468
708.5134
728.6204
756.9175
808.8906
818.4798
834.1497
854.9763
887.6162
903.7914
950.8183
960.7473
974.9237
979.8238
1009.8814
1027.2316
1043.7070
1063.1779
1065.8597
1108.3209
1132.8985
1138.4688
1168.9595
1171.4322
1188.9966
1211.1644
1217.1324
1241.0049
1277.9803
1289.8308
1299.6535
1307.1404
1328.4048
1372.3994
1404.8032
1453.9900
1462.5319
1465.5616
1469.2647
1488.8544
1497.5642
1507.1175
1589.9289
1613.8251
1620.8630
1627.9516
1694.5721
3020.0313
3043.5372
3091.5949
3100.1251
3132.2319
3151.2642
3158.9231
3169.7864
3192.1245
3192.8189
3209.5147
3213.9161
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.06428763
Eh
Energy
Value
Units
HF
-1646.0642876
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.06428763
Eh
Energy
Value
Units
HF
-1646.0642876
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.12443213
Eh
Energy
Value
Units
HF
-1646.1244321
Eh
Report data
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