GENERAL INFO
Title:
pyrifenox_E_CONF46_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214477
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:
-1646.06419669
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.06419669
Eh
Zero-point correction
0.231644
Eh
Thermal correction to Energy
0.249112
Eh
Thermal correction to Enthalpy
0.250056
Eh
Thermal correction to Gibbs Free Energy
0.182736
Eh
Sum of electronic and zero-point Energies
-1645.832553
Eh
Sum of electronic and thermal Energies
-1645.815085
Eh
Sum of electronic and thermal Enthalpies
-1645.814140
Eh
Sum of electronic and thermal Free Energies
-1645.881461
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.8627
26.6463
29.3441
49.8357
63.9041
98.1828
111.4426
143.8410
169.6043
176.4279
192.8183
200.5121
242.4900
293.5617
312.4519
337.5733
396.9051
402.7172
410.1640
430.1076
447.1803
473.3171
507.0708
526.5649
549.6247
589.7792
639.9832
673.3069
697.8490
727.5145
732.7815
754.4564
804.5974
828.9484
835.0488
859.1031
884.7942
893.7855
946.6373
951.1785
976.2204
978.4939
1011.5072
1038.5722
1044.6099
1051.3865
1063.3375
1093.4517
1112.2178
1138.2859
1167.9812
1172.2253
1186.7143
1210.0364
1212.4422
1239.5018
1279.8283
1289.6824
1299.7104
1322.0828
1341.2582
1372.9871
1406.7576
1454.2817
1463.2790
1470.7053
1478.3833
1490.6426
1499.3773
1506.1226
1587.2277
1612.6562
1620.7110
1625.8301
1679.1027
3021.4356
3073.9052
3093.4766
3124.7394
3132.1159
3151.1389
3159.1402
3181.8246
3193.8023
3195.4592
3209.5259
3215.7724
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.06419669
Eh
Energy
Value
Units
HF
-1646.0641967
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.06419669
Eh
Energy
Value
Units
HF
-1646.0641967
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.12423403
Eh
Energy
Value
Units
HF
-1646.124234
Eh
Report data
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