GENERAL INFO
Title:
pyrifenox_E_CONF44_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214418
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:
-1646.05939463
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.05939463
Eh
Zero-point correction
0.231901
Eh
Thermal correction to Energy
0.249321
Eh
Thermal correction to Enthalpy
0.250266
Eh
Thermal correction to Gibbs Free Energy
0.184090
Eh
Sum of electronic and zero-point Energies
-1645.827494
Eh
Sum of electronic and thermal Energies
-1645.810073
Eh
Sum of electronic and thermal Enthalpies
-1645.809129
Eh
Sum of electronic and thermal Free Energies
-1645.875305
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.4626
29.3117
39.3936
68.5807
88.0795
95.0071
105.8830
131.1767
170.3550
173.6948
186.1375
202.4621
268.5557
293.2741
303.1507
333.8370
361.0546
398.1753
412.6882
426.8057
448.8311
475.8356
505.0168
528.5916
579.9462
583.1219
626.4931
643.3806
679.9189
728.4314
732.2141
747.9771
796.5082
823.5943
835.6120
878.4024
889.3029
893.0912
924.6862
956.5857
979.0637
981.2246
1013.1041
1039.5887
1045.2264
1046.3530
1064.7234
1100.5392
1115.3143
1137.0645
1168.9075
1172.2424
1200.4868
1210.4589
1221.1848
1246.7822
1277.2841
1288.8492
1300.6974
1314.3810
1348.8515
1376.9181
1407.9094
1437.6783
1456.5804
1460.9754
1466.2981
1485.7023
1500.4279
1508.3451
1588.3314
1613.8947
1620.8832
1632.3698
1854.2301
3027.0938
3038.6372
3072.9175
3100.4819
3139.0394
3165.4994
3169.2394
3178.9794
3197.2850
3198.4795
3213.8243
3218.6842
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.05939463
Eh
Energy
Value
Units
HF
-1646.0593946
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.05939463
Eh
Energy
Value
Units
HF
-1646.0593946
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.11907125
Eh
Energy
Value
Units
HF
-1646.1190713
Eh
Report data
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