GENERAL INFO
Title:
tetraconazole_CONF90_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201390
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C13H11Cl2F4N3O
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:
-2061.68202524
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.68202524
Eh
Zero-point correction
0.236542
Eh
Thermal correction to Energy
0.257500
Eh
Thermal correction to Enthalpy
0.258444
Eh
Thermal correction to Gibbs Free Energy
0.181587
Eh
Sum of electronic and zero-point Energies
-2061.445483
Eh
Sum of electronic and thermal Energies
-2061.424525
Eh
Sum of electronic and thermal Enthalpies
-2061.423581
Eh
Sum of electronic and thermal Free Energies
-2061.500438
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.6170
24.6523
30.1772
32.6434
41.6554
51.3483
72.3908
82.6391
101.1001
123.9753
150.8186
171.3939
177.2417
192.0447
214.5785
243.5216
246.3989
294.2373
324.3522
344.7041
374.3502
385.6187
398.6848
424.1996
444.2774
471.1494
487.6408
540.9527
550.9308
567.2194
581.5188
595.2268
653.4677
665.6005
688.7345
705.7715
728.4596
737.6473
779.2614
806.5478
828.6644
842.2482
877.7975
885.7255
890.3701
905.0125
947.9329
954.3618
974.3960
984.3143
1006.0078
1027.5540
1052.3654
1057.6545
1065.1121
1096.0077
1104.1342
1118.1574
1145.0964
1166.1031
1176.3914
1196.9606
1228.6329
1240.3608
1271.5529
1275.9869
1288.8393
1298.9700
1319.4666
1331.2141
1360.5433
1368.9350
1370.6859
1384.8982
1401.8244
1413.6523
1428.8119
1454.9179
1471.6946
1482.5244
1505.7081
1508.6161
1531.7059
1594.3905
1623.8471
3085.3183
3097.3782
3099.8024
3137.6836
3138.6172
3168.3581
3195.0405
3210.4683
3212.3467
3247.6123
3258.4721
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.68202524
Eh
Energy
Value
Units
HF
-2061.6820252
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.68202524
Eh
Energy
Value
Units
HF
-2061.6820252
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.76669357
Eh
Energy
Value
Units
HF
-2061.7666936
Eh
Report data
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