GENERAL INFO
Title:
pyrifenox_E_CONF35_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214488
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:
-1646.06419668
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.06419668
Eh
Zero-point correction
0.231644
Eh
Thermal correction to Energy
0.249112
Eh
Thermal correction to Enthalpy
0.250057
Eh
Thermal correction to Gibbs Free Energy
0.182737
Eh
Sum of electronic and zero-point Energies
-1645.832553
Eh
Sum of electronic and thermal Energies
-1645.815084
Eh
Sum of electronic and thermal Enthalpies
-1645.814140
Eh
Sum of electronic and thermal Free Energies
-1645.881460
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.8724
26.6560
29.3590
49.8234
63.9049
98.1748
111.4560
143.8396
169.5818
176.4240
192.7998
200.5041
242.4930
293.5670
312.4438
337.5796
396.9087
402.7131
410.1641
430.1125
447.1843
473.3170
507.0821
526.5679
549.6328
589.7686
639.9857
673.3082
697.8499
727.5146
732.7791
754.4587
804.6024
828.9569
835.0203
859.1045
884.8074
893.7641
946.6398
951.1752
976.2179
978.4718
1011.5103
1038.5749
1044.6139
1051.4210
1063.3382
1093.4667
1112.2405
1138.2790
1167.9945
1172.2312
1186.7207
1210.0379
1212.4493
1239.5048
1279.8508
1289.6797
1299.7208
1322.0808
1341.2744
1372.9850
1406.7717
1454.2817
1463.2924
1470.6944
1478.3702
1490.6579
1499.3943
1506.1200
1587.2241
1612.6655
1620.7305
1625.8298
1679.0293
3021.4132
3073.9392
3093.4341
3124.7839
3132.0982
3151.1638
3159.1588
3181.8289
3193.8069
3195.4628
3209.5176
3215.7294
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.06419668
Eh
Energy
Value
Units
HF
-1646.0641967
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.06419668
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:
-1646.12423445
Eh
Energy
Value
Units
HF
-1646.1242344
Eh
Report data
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