GENERAL INFO
Title:
pyrifenox_E_CONF37_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214487
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:
-1646.06419679
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.06419679
Eh
Zero-point correction
0.231642
Eh
Thermal correction to Energy
0.249112
Eh
Thermal correction to Enthalpy
0.250056
Eh
Thermal correction to Gibbs Free Energy
0.182713
Eh
Sum of electronic and zero-point Energies
-1645.832555
Eh
Sum of electronic and thermal Energies
-1645.815085
Eh
Sum of electronic and thermal Enthalpies
-1645.814141
Eh
Sum of electronic and thermal Free Energies
-1645.881484
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.5906
26.5718
29.2205
49.7912
63.8991
98.1666
111.4336
143.8322
169.6058
176.4137
192.8001
200.5103
242.4510
293.5598
312.4607
337.5647
396.9147
402.7110
410.1363
430.1013
447.1760
473.2994
507.0680
526.5653
549.6169
589.7918
639.9915
673.3090
697.8329
727.4829
732.7980
754.4572
804.5756
828.9434
835.0724
859.0814
884.8089
893.7645
946.5466
951.1898
976.2014
978.5077
1011.4414
1038.5632
1044.6084
1051.4237
1063.3421
1093.4594
1112.2224
1138.3031
1167.9727
1172.2325
1186.7116
1210.0338
1212.4471
1239.5087
1279.8236
1289.6778
1299.7177
1322.0714
1341.2657
1372.9887
1406.7721
1454.2904
1463.2926
1470.6961
1478.3903
1490.6588
1499.3793
1506.1132
1587.2307
1612.6675
1620.7245
1625.8357
1679.0996
3021.4187
3073.9089
3093.4406
3124.7683
3132.1027
3151.1212
3159.1576
3181.8568
3193.8056
3195.4913
3209.5267
3215.7510
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.06419679
Eh
Energy
Value
Units
HF
-1646.0641968
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.06419679
Eh
Energy
Value
Units
HF
-1646.0641968
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.12423461
Eh
Energy
Value
Units
HF
-1646.1242346
Eh
Report data
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