GENERAL INFO
Title:
pyrifenox_E_CONF12_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214505
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:
-1646.06348139
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.06348139
Eh
Zero-point correction
0.231599
Eh
Thermal correction to Energy
0.249060
Eh
Thermal correction to Enthalpy
0.250004
Eh
Thermal correction to Gibbs Free Energy
0.183047
Eh
Sum of electronic and zero-point Energies
-1645.831882
Eh
Sum of electronic and thermal Energies
-1645.814421
Eh
Sum of electronic and thermal Enthalpies
-1645.813477
Eh
Sum of electronic and thermal Free Energies
-1645.880434
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.8456
29.5462
34.4260
42.9566
61.6367
90.6125
103.2131
147.5687
170.9274
179.2820
192.7993
207.8047
245.9824
292.0581
320.4236
338.5796
398.2962
401.4996
407.4668
417.5322
448.9966
476.9468
504.4100
530.2668
552.4525
585.3262
640.1296
675.1428
697.8778
728.0570
734.0326
745.7968
802.8670
829.7083
835.9022
857.4915
885.1319
892.6333
949.1802
957.1128
974.6914
978.3047
1010.0670
1041.4427
1043.0725
1050.5370
1063.5043
1097.0267
1111.9202
1138.2703
1170.4049
1173.9993
1182.8008
1210.8776
1215.2649
1237.4150
1282.3231
1289.3826
1298.4106
1316.7873
1336.7243
1371.6232
1405.0164
1455.3653
1464.0473
1470.7257
1481.7484
1491.0966
1501.8943
1505.9029
1587.5425
1613.5047
1621.3882
1627.6688
1689.4348
3021.5242
3059.4619
3093.7090
3131.4496
3132.1809
3153.2274
3159.4100
3171.1047
3180.3300
3192.8226
3208.2547
3211.6101
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.06348139
Eh
Energy
Value
Units
HF
-1646.0634814
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.06348139
Eh
Energy
Value
Units
HF
-1646.0634814
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1646.12354489
Eh
Energy
Value
Units
HF
-1646.1235449
Eh
Report data
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