GENERAL INFO
Title:
tetraconazole_CONF6_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201417
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:
-2061.68221138
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.68221138
Eh
Zero-point correction
0.236188
Eh
Thermal correction to Energy
0.257226
Eh
Thermal correction to Enthalpy
0.258170
Eh
Thermal correction to Gibbs Free Energy
0.180718
Eh
Sum of electronic and zero-point Energies
-2061.446023
Eh
Sum of electronic and thermal Energies
-2061.424985
Eh
Sum of electronic and thermal Enthalpies
-2061.424041
Eh
Sum of electronic and thermal Free Energies
-2061.501493
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.9417
20.0494
24.1361
26.2478
45.2021
46.9454
71.9184
86.5252
98.4547
125.9302
148.4250
165.6683
172.2559
189.0642
211.5086
217.7979
245.7742
326.4226
345.8112
351.2003
364.6880
381.3209
399.1863
418.5721
427.9208
460.7639
518.4982
528.0691
554.0234
576.6965
580.2720
604.7690
634.8739
657.2148
685.6183
692.5791
718.1885
723.2571
763.8128
805.9354
821.4765
846.8646
876.2512
887.3446
907.1392
917.4875
948.3823
971.4234
984.3136
993.5483
1009.3923
1019.4800
1032.9214
1055.6178
1056.5669
1074.5535
1104.1930
1118.8938
1131.7123
1144.6492
1174.2153
1196.3619
1228.2814
1241.9830
1270.3451
1288.4744
1292.9400
1299.4198
1315.2009
1331.7749
1340.3884
1360.7551
1374.8542
1397.7974
1406.0754
1413.4415
1425.6357
1433.5335
1475.5929
1485.1391
1503.7657
1507.0507
1532.0554
1595.4486
1624.6772
3080.9685
3090.1272
3094.0668
3133.9105
3138.2979
3167.2165
3194.8610
3209.5495
3214.4147
3247.9509
3258.3337
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.68221138
Eh
Energy
Value
Units
HF
-2061.6822114
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.68221138
Eh
Energy
Value
Units
HF
-2061.6822114
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.76675693
Eh
Energy
Value
Units
HF
-2061.7667569
Eh
Report data
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