GENERAL INFO
Title:
tetraconazole_CONF92_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201388
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:
-2061.68135549
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.68135549
Eh
Zero-point correction
0.236455
Eh
Thermal correction to Energy
0.257504
Eh
Thermal correction to Enthalpy
0.258448
Eh
Thermal correction to Gibbs Free Energy
0.181121
Eh
Sum of electronic and zero-point Energies
-2061.444900
Eh
Sum of electronic and thermal Energies
-2061.423852
Eh
Sum of electronic and thermal Enthalpies
-2061.422908
Eh
Sum of electronic and thermal Free Energies
-2061.500234
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.8191
21.9215
24.2599
27.6005
36.3432
47.8387
68.2341
82.8459
99.0208
133.2502
142.2487
168.4828
173.0677
186.6797
210.0824
214.3002
248.6192
316.8815
347.0432
353.6057
360.8435
395.6963
400.8617
415.7726
438.4327
471.7145
486.1927
520.3021
530.5965
575.9740
581.4317
584.8166
660.6556
665.4591
691.1688
709.3275
720.2965
740.9777
757.4031
807.7477
823.6201
842.7958
876.3436
879.5706
899.1134
907.7751
945.0861
980.3058
984.4257
996.7111
1008.4694
1029.7628
1055.1365
1055.8429
1066.3143
1090.0177
1107.7721
1117.8922
1138.2386
1141.9029
1175.8488
1194.6618
1225.2280
1228.9341
1278.2665
1289.4032
1300.3164
1310.8803
1322.7114
1338.1556
1357.7799
1358.5121
1375.5948
1396.2012
1406.2176
1416.7453
1422.1501
1444.7417
1476.4921
1491.0877
1505.8510
1509.2231
1531.4259
1596.4677
1625.7854
3086.8062
3090.6729
3112.9895
3132.7795
3143.9633
3152.5932
3184.1256
3207.6049
3213.7286
3247.0175
3258.9379
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.68135549
Eh
Energy
Value
Units
HF
-2061.6813555
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.68135549
Eh
Energy
Value
Units
HF
-2061.6813555
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.76613124
Eh
Energy
Value
Units
HF
-2061.7661312
Eh
Report data
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