GENERAL INFO
Title:
tetraconazole_CONF88_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201392
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:
-2061.68212461
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.68212461
Eh
Zero-point correction
0.236353
Eh
Thermal correction to Energy
0.257290
Eh
Thermal correction to Enthalpy
0.258235
Eh
Thermal correction to Gibbs Free Energy
0.182098
Eh
Sum of electronic and zero-point Energies
-2061.445772
Eh
Sum of electronic and thermal Energies
-2061.424834
Eh
Sum of electronic and thermal Enthalpies
-2061.423890
Eh
Sum of electronic and thermal Free Energies
-2061.500027
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.5578
24.4472
29.9345
41.2255
50.2766
60.0790
79.1305
93.5954
96.8630
118.6220
153.7044
168.0924
169.7148
179.2724
212.8137
214.4274
257.1319
312.7971
319.4714
349.6488
369.4060
389.6303
400.5418
413.9919
444.2219
462.8294
489.5575
528.3883
556.1039
570.2567
584.2999
594.7331
651.5556
664.3836
691.9003
702.0532
714.2620
731.0727
776.8350
815.7516
839.2464
851.0115
883.7924
886.2036
897.3864
903.7579
948.6924
970.6698
979.7625
998.0197
1002.5698
1025.4211
1053.0212
1055.5875
1070.0316
1073.9444
1108.2360
1116.8503
1141.9098
1144.0888
1174.3772
1199.8298
1225.0133
1236.4296
1264.9209
1284.0070
1291.0971
1300.4059
1313.7979
1336.1327
1340.8729
1367.8725
1370.7932
1387.9009
1402.8251
1413.6180
1423.2788
1451.3405
1469.0891
1485.6972
1503.5890
1516.6186
1531.1023
1595.3463
1624.0031
3070.1755
3078.9030
3095.1147
3134.7947
3136.8017
3148.7752
3192.9718
3209.8366
3212.2622
3246.6441
3262.8125
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.68212461
Eh
Energy
Value
Units
HF
-2061.6821246
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.68212461
Eh
Energy
Value
Units
HF
-2061.6821246
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.76684462
Eh
Energy
Value
Units
HF
-2061.7668446
Eh
Report data
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