GENERAL INFO
Title:
pyrifenox_E_CONF38_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214486
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:
-1646.06419670
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.06419670
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
-1645.814141
Eh
Sum of electronic and thermal Free Energies
-1645.881461
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.8471
26.6485
29.3468
49.8487
63.9113
98.2011
111.4434
143.8433
169.6054
176.4226
192.8085
200.5128
242.4900
293.5621
312.4475
337.5783
396.9049
402.7242
410.1665
430.1142
447.1858
473.3181
507.0726
526.5671
549.6248
589.7807
639.9838
673.3071
697.8439
727.5110
732.7841
754.4597
804.5966
828.9450
835.0483
859.0999
884.8015
893.7840
946.6213
951.1805
976.2186
978.4931
1011.5004
1038.5686
1044.6085
1051.3995
1063.3358
1093.4498
1112.2198
1138.2914
1167.9819
1172.2342
1186.7109
1210.0296
1212.4454
1239.4982
1279.8289
1289.6728
1299.7059
1322.0714
1341.2582
1372.9884
1406.7592
1454.2800
1463.2873
1470.6941
1478.3902
1490.6531
1499.3785
1506.1197
1587.2181
1612.6533
1620.7118
1625.8243
1679.0815
3021.4214
3073.9129
3093.4548
3124.7559
3132.1058
3151.1660
3159.1407
3181.8264
3193.8024
3195.4605
3209.5207
3215.7564
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.06419670
Eh
Energy
Value
Units
HF
-1646.0641967
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.06419670
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:
-1646.12423392
Eh
Energy
Value
Units
HF
-1646.1242339
Eh
Report data
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