GENERAL INFO
Title:
mefentrifluconazole_CONF120_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202994
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:
-1769.81398601
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81398601
Eh
Zero-point correction
0.308053
Eh
Thermal correction to Energy
0.331518
Eh
Thermal correction to Enthalpy
0.332463
Eh
Thermal correction to Gibbs Free Energy
0.249366
Eh
Sum of electronic and zero-point Energies
-1769.505933
Eh
Sum of electronic and thermal Energies
-1769.482468
Eh
Sum of electronic and thermal Enthalpies
-1769.481524
Eh
Sum of electronic and thermal Free Energies
-1769.564620
Eh
IR spectrum
Selected frequency:
.... select ....
Base
1.5954
14.7496
26.5790
34.1071
42.2833
64.0103
78.1241
94.7816
110.4880
122.2503
133.7709
160.0459
169.5162
197.4161
245.0159
250.9549
272.4550
288.3160
296.2805
312.5707
317.1662
334.3503
356.0741
375.6225
384.5285
389.3607
414.1516
427.3504
429.1502
460.7526
472.9911
497.4170
514.5281
518.0961
553.3649
586.0553
610.7155
635.0493
640.6194
659.5494
661.8565
685.9939
687.4366
710.4529
725.9751
747.0282
754.9550
780.0249
821.4354
825.3678
846.9050
857.5828
882.8526
891.0578
907.9442
908.8060
909.6304
917.5700
935.4222
962.2203
971.3591
982.2399
986.1983
1023.7758
1026.5608
1036.7975
1052.8724
1079.6458
1089.2043
1098.9226
1116.9085
1119.7192
1128.4138
1128.9938
1170.8181
1187.8591
1207.6474
1224.4274
1232.2462
1236.1446
1252.5400
1271.9670
1286.2637
1311.5567
1312.6612
1317.8489
1326.3916
1331.5214
1352.9125
1393.5588
1395.6265
1415.8400
1426.7485
1440.6167
1460.5196
1481.1992
1484.3520
1492.6436
1509.8276
1521.7024
1537.5045
1606.3148
1620.9077
1623.8921
1649.4350
3045.5894
3115.7771
3117.8476
3129.6086
3172.7025
3196.3375
3197.9026
3202.3197
3209.1957
3210.7620
3224.4332
3225.5320
3260.7909
3278.3859
3794.5596
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81398601
Eh
Energy
Value
Units
HF
-1769.813986
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81398601
Eh
Energy
Value
Units
HF
-1769.813986
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.90638784
Eh
Energy
Value
Units
HF
-1769.9063878
Eh
Report data
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