GENERAL INFO
Title:
tetraconazole_CONF62_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201242
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
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67482009
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67482009
Eh
Zero-point correction
0.236317
Eh
Thermal correction to Energy
0.257277
Eh
Thermal correction to Enthalpy
0.258221
Eh
Thermal correction to Gibbs Free Energy
0.181756
Eh
Sum of electronic and zero-point Energies
-2061.438503
Eh
Sum of electronic and thermal Energies
-2061.417543
Eh
Sum of electronic and thermal Enthalpies
-2061.416599
Eh
Sum of electronic and thermal Free Energies
-2061.493064
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.5750
22.3775
26.4661
33.0524
48.5040
52.2496
72.5126
90.5403
99.9630
129.6023
145.1684
160.1205
170.0363
190.9575
212.2929
219.5385
255.3176
329.4949
343.7710
350.5393
368.5009
392.9161
399.7888
417.3300
426.5886
461.6391
517.7971
524.0675
559.3647
576.6565
579.5657
603.3482
634.8367
659.4798
684.0591
690.5126
717.5281
724.2588
763.6883
804.2250
824.5467
846.8621
878.9914
891.2263
907.8912
912.0170
916.1269
975.6264
986.8166
990.3580
1002.8367
1018.1647
1032.6277
1047.7845
1055.3555
1069.2374
1103.9254
1117.3309
1125.3575
1130.0784
1178.6077
1197.4065
1234.1439
1241.6747
1268.7864
1287.0520
1292.2419
1300.6802
1313.6121
1327.5649
1336.9765
1358.4796
1375.2801
1397.8564
1405.4682
1413.5693
1421.1729
1434.3445
1474.8174
1482.7977
1503.7628
1516.6590
1538.4715
1595.8223
1624.5073
3088.2201
3099.1548
3101.7951
3142.7187
3143.8363
3170.6165
3194.2611
3212.7701
3214.0686
3260.8596
3272.9243
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67482009
Eh
Energy
Value
Units
HF
-2061.6748201
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67482009
Eh
Energy
Value
Units
HF
-2061.6748201
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.75901548
Eh
Energy
Value
Units
HF
-2061.7590155
Eh
Report data
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