GENERAL INFO
Title:
pyrifenox_Z_CONF1_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214308
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
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.06038372
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.06038372
Eh
Zero-point correction
0.232185
Eh
Thermal correction to Energy
0.249666
Eh
Thermal correction to Enthalpy
0.250610
Eh
Thermal correction to Gibbs Free Energy
0.183452
Eh
Sum of electronic and zero-point Energies
-1645.828199
Eh
Sum of electronic and thermal Energies
-1645.810718
Eh
Sum of electronic and thermal Enthalpies
-1645.809773
Eh
Sum of electronic and thermal Free Energies
-1645.876932
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.8407
31.8269
39.4175
42.9932
60.9311
84.8362
124.2585
139.1664
168.4798
171.8835
187.4595
205.5399
244.5970
302.1129
330.7876
346.2028
380.5974
392.4658
406.4730
409.0454
451.4373
459.1176
481.1422
559.8510
580.9866
621.4475
632.2522
642.8687
693.1616
698.6832
726.9099
758.7921
809.7241
819.5012
835.5366
859.9202
879.6935
896.9030
954.1414
962.5979
978.5976
980.0732
1014.2022
1025.6679
1044.6124
1063.3799
1064.6700
1109.5933
1131.5510
1139.5389
1168.7186
1171.1332
1188.4418
1211.2070
1216.7734
1241.3108
1282.9017
1287.9721
1298.4735
1310.7104
1326.3981
1374.4974
1404.3981
1454.8502
1460.1750
1464.3362
1466.6700
1486.5084
1497.9708
1508.5442
1589.0222
1615.9796
1619.7138
1628.9520
1940.7759
3024.9573
3044.7564
3097.4086
3109.5634
3136.8021
3163.0185
3169.7914
3176.1805
3191.0186
3198.5033
3213.6367
3214.7196
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.06038372
Eh
Energy
Value
Units
HF
-1646.0603837
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.06038372
Eh
Energy
Value
Units
HF
-1646.0603837
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.12014046
Eh
Energy
Value
Units
HF
-1646.1201405
Eh
Report data
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