GENERAL INFO
Title:
mefentrifluconazole_CONF211_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202980
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C18H15ClF3N3O2
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:
-1769.81550664
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81550664
Eh
Zero-point correction
0.308465
Eh
Thermal correction to Energy
0.331674
Eh
Thermal correction to Enthalpy
0.332618
Eh
Thermal correction to Gibbs Free Energy
0.253173
Eh
Sum of electronic and zero-point Energies
-1769.507042
Eh
Sum of electronic and thermal Energies
-1769.483833
Eh
Sum of electronic and thermal Enthalpies
-1769.482888
Eh
Sum of electronic and thermal Free Energies
-1769.562334
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.8465
23.6433
31.8193
35.2757
49.0976
66.4502
92.6188
112.2657
116.4005
125.9686
155.7714
165.5880
176.1519
205.2322
235.3704
253.8977
257.8228
270.2223
296.0611
304.2376
317.2193
346.4803
360.5103
385.1400
392.5369
417.6795
426.0688
433.0908
441.3007
452.0150
477.8317
503.8834
510.0411
526.9469
566.7380
570.6089
593.4819
636.8868
641.0852
653.0792
659.5253
686.7929
689.3722
700.3419
733.1517
743.3368
754.5035
773.1436
825.0876
836.3635
858.1472
870.0800
881.2527
889.5883
894.3556
906.6737
911.0139
926.5710
942.2285
965.3128
982.4299
983.8470
1001.8284
1026.7031
1032.0522
1038.6930
1054.6938
1081.0142
1086.8684
1095.5555
1118.0787
1122.9394
1125.7647
1133.6311
1171.2563
1175.0133
1184.6352
1221.4319
1236.8716
1250.2413
1264.8324
1270.6753
1288.3386
1314.2516
1314.6624
1326.3657
1329.3774
1335.8578
1347.1835
1392.2015
1401.8158
1418.3969
1424.2269
1435.0661
1461.9713
1476.6511
1484.1595
1490.0480
1512.8199
1530.8126
1538.5374
1611.4557
1621.5567
1625.6840
1645.7955
3042.2697
3101.5255
3111.3225
3131.9078
3158.3334
3195.4339
3195.6905
3197.9058
3209.2255
3210.6816
3211.8932
3237.4035
3259.9009
3267.8449
3797.4937
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81550664
Eh
Energy
Value
Units
HF
-1769.8155066
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81550664
Eh
Energy
Value
Units
HF
-1769.8155066
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.90789249
Eh
Energy
Value
Units
HF
-1769.9078925
Eh
Report data
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