GENERAL INFO
Title:
pyrifenox_E_CONF34_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214489
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:
-1646.06419672
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.06419672
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
0.182729
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
-1645.881468
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.7539
26.6402
29.3187
49.8165
63.9103
98.1890
111.4676
143.8396
169.5791
176.4363
192.8210
200.5020
242.4790
293.5691
312.4375
337.5836
396.9090
402.7142
410.1542
430.1152
447.1837
473.3133
507.0846
526.5696
549.6322
589.7690
639.9883
673.3090
697.8389
727.5026
732.7828
754.4606
804.5932
828.9515
835.0123
859.0940
884.7950
893.8013
946.5994
951.1781
976.2122
978.4629
1011.4842
1038.5768
1044.6125
1051.4224
1063.3428
1093.4629
1112.2385
1138.2882
1167.9902
1172.2307
1186.7180
1210.0389
1212.4507
1239.5101
1279.8491
1289.6868
1299.7221
1322.0798
1341.2828
1372.9857
1406.7708
1454.2849
1463.2903
1470.7044
1478.3850
1490.6527
1499.3920
1506.1200
1587.2249
1612.6735
1620.7286
1625.8309
1679.0178
3021.4279
3073.9419
3093.4544
3124.7852
3132.1183
3151.1469
3159.1551
3181.8368
3193.8084
3195.4713
3209.5228
3215.7450
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.06419672
Eh
Energy
Value
Units
HF
-1646.0641967
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.06419672
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:
-1646.12423462
Eh
Energy
Value
Units
HF
-1646.1242346
Eh
Report data
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