GENERAL INFO
Title:
mefentrifluconazole_CONF10_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/203005
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:
-1769.81539268
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81539268
Eh
Zero-point correction
0.308453
Eh
Thermal correction to Energy
0.331718
Eh
Thermal correction to Enthalpy
0.332663
Eh
Thermal correction to Gibbs Free Energy
0.251853
Eh
Sum of electronic and zero-point Energies
-1769.506940
Eh
Sum of electronic and thermal Energies
-1769.483674
Eh
Sum of electronic and thermal Enthalpies
-1769.482730
Eh
Sum of electronic and thermal Free Energies
-1769.563539
Eh
IR spectrum
Selected frequency:
.... select ....
Base
4.6675
20.1343
27.0902
35.6107
50.4816
60.0410
89.8353
104.7463
106.5215
124.6690
146.8874
182.0868
184.6114
205.3407
224.2754
257.7103
279.8269
292.6974
300.1687
316.9577
332.7259
345.8961
352.7562
375.0097
384.7496
391.7837
414.4610
427.7149
439.1727
445.8222
471.8653
503.6753
515.9917
521.8993
565.9755
574.2739
584.4335
629.3467
639.2324
660.2150
667.2377
684.7756
687.7848
701.5562
724.4469
746.2050
763.1087
778.9054
822.9856
831.0683
846.8563
862.2145
885.7216
889.0260
904.7667
910.7771
911.5449
931.6688
939.9413
959.3843
970.3145
980.5226
989.7400
1023.2218
1027.2571
1039.4882
1056.5698
1081.2915
1089.7991
1102.7034
1114.0975
1125.7290
1127.6458
1131.8446
1159.7517
1191.5497
1198.2500
1214.0212
1237.3691
1248.6863
1257.9384
1272.9104
1287.2604
1311.4293
1319.7206
1323.2233
1329.9445
1337.0869
1355.3985
1380.9284
1394.7956
1416.5195
1426.9516
1437.9885
1474.2404
1481.0928
1490.4107
1496.8898
1510.1201
1527.4139
1537.8759
1611.8317
1618.2606
1630.3913
1644.8442
3045.3222
3104.3729
3114.3741
3140.7578
3174.3994
3195.6446
3197.2505
3200.1750
3208.6446
3209.7247
3224.3927
3229.6283
3259.8482
3268.8931
3794.9845
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81539268
Eh
Energy
Value
Units
HF
-1769.8153927
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81539268
Eh
Energy
Value
Units
HF
-1769.8153927
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.90778026
Eh
Energy
Value
Units
HF
-1769.9077803
Eh
Report data
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