GENERAL INFO
Title:
pyrifenox_E_CONF45_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214478
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
0.250056
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
-1645.815084
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
17.8312
26.6654
29.3435
49.8428
63.9142
98.2024
111.4565
143.8457
169.5931
176.4356
192.8231
200.5055
242.4914
293.5679
312.4337
337.5850
396.9030
402.7178
410.1626
430.1173
447.1860
473.3226
507.0820
526.5693
549.6292
589.7693
639.9827
673.3074
697.8412
727.5113
732.7765
754.4580
804.5978
828.9427
835.0173
859.0973
884.7844
893.8323
946.6240
951.1755
976.2190
978.4693
1011.5010
1038.5767
1044.6095
1051.3846
1063.3397
1093.4464
1112.2264
1138.2892
1167.9877
1172.2256
1186.7093
1210.0351
1212.4437
1239.5008
1279.8390
1289.6925
1299.7108
1322.0706
1341.2680
1372.9836
1406.7567
1454.2842
1463.2781
1470.7043
1478.3868
1490.6401
1499.3845
1506.1216
1587.2199
1612.6589
1620.7130
1625.8307
1679.0554
3021.4497
3073.9357
3093.4973
3124.7671
3132.1321
3151.1409
3159.1392
3181.8281
3193.8084
3195.4625
3209.5272
3215.7736
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:
-1646.12423414
Eh
Energy
Value
Units
HF
-1646.1242341
Eh
Report data
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