GENERAL INFO
Title:
pyrifenox_E_CONF1_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214508
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:
-1646.06410443
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.06410443
Eh
Zero-point correction
0.231319
Eh
Thermal correction to Energy
0.248777
Eh
Thermal correction to Enthalpy
0.249721
Eh
Thermal correction to Gibbs Free Energy
0.183203
Eh
Sum of electronic and zero-point Energies
-1645.832785
Eh
Sum of electronic and thermal Energies
-1645.815328
Eh
Sum of electronic and thermal Enthalpies
-1645.814384
Eh
Sum of electronic and thermal Free Energies
-1645.880901
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.4653
25.2788
35.6771
69.9300
81.2964
94.2542
107.8725
131.3654
169.1034
173.9105
185.8030
202.7561
265.8826
294.8838
301.3068
334.8284
360.6988
398.5879
411.1364
426.7013
448.9768
476.2052
505.5985
530.1481
574.8238
582.5279
625.5311
646.0932
679.7842
729.2817
731.3571
746.3432
796.3235
825.7279
833.1810
875.3897
883.2017
901.9761
926.7674
951.6556
975.9923
977.3682
1012.0113
1040.7974
1044.7445
1049.9604
1065.2397
1100.7087
1115.9690
1137.8467
1168.4410
1172.1432
1201.4394
1210.2458
1218.3327
1246.3935
1276.8126
1289.8516
1300.7369
1315.6256
1350.5495
1372.2333
1407.7406
1445.7344
1457.2553
1463.0494
1470.1986
1490.7520
1500.0612
1507.7232
1587.8222
1614.8222
1621.2538
1631.4581
1669.4545
3022.1138
3040.6655
3073.7234
3094.3311
3133.4304
3146.7349
3158.8618
3178.7236
3193.0975
3194.5898
3209.4330
3215.4099
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.06410443
Eh
Energy
Value
Units
HF
-1646.0641044
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.06410443
Eh
Energy
Value
Units
HF
-1646.0641044
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.12400094
Eh
Energy
Value
Units
HF
-1646.1240009
Eh
Report data
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