GENERAL INFO
Title:
mefentrifluconazole_CONF149_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202987
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:
-1769.81287129
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81287129
Eh
Zero-point correction
0.308051
Eh
Thermal correction to Energy
0.330616
Eh
Thermal correction to Enthalpy
0.331560
Eh
Thermal correction to Gibbs Free Energy
0.253991
Eh
Sum of electronic and zero-point Energies
-1769.504820
Eh
Sum of electronic and thermal Energies
-1769.482256
Eh
Sum of electronic and thermal Enthalpies
-1769.481311
Eh
Sum of electronic and thermal Free Energies
-1769.558880
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-2.2554
16.3192
26.6224
30.8298
47.8389
60.7188
73.8562
99.3102
118.8005
124.3239
134.2124
157.5642
165.0621
196.3949
239.0956
247.5235
277.6130
280.9788
287.8329
302.9856
313.0753
331.1605
346.5802
371.1139
377.0381
403.8430
418.2320
426.8494
434.0231
458.5010
470.4024
495.0179
515.4118
520.0962
559.3563
589.4459
605.9133
636.0266
640.6123
658.9877
661.1914
685.5009
687.6108
711.2272
729.1075
750.2848
751.8301
780.1280
822.0727
829.0132
848.4024
862.4529
874.9423
882.3296
901.9913
908.1779
908.5532
916.0742
935.0924
962.8903
966.0792
985.4604
986.9201
1025.2767
1025.9197
1035.2188
1055.1190
1080.7673
1088.6036
1099.4542
1112.0353
1126.5808
1127.0516
1158.7148
1165.5366
1188.2485
1199.1518
1211.5680
1227.3136
1236.8768
1257.0511
1273.2814
1287.3552
1311.5572
1316.9683
1318.9956
1326.0170
1334.9075
1343.9514
1384.4343
1406.5832
1422.8560
1426.0447
1440.8187
1465.4614
1482.5282
1487.2587
1508.5708
1510.8039
1528.6588
1536.1358
1606.5353
1621.3505
1623.7462
1651.2099
3046.4493
3111.4625
3113.9333
3132.2484
3175.2241
3196.0947
3197.8410
3205.4166
3209.8991
3211.0727
3224.2658
3227.0903
3261.2164
3273.1937
3789.9752
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81287129
Eh
Energy
Value
Units
HF
-1769.8128713
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81287129
Eh
Energy
Value
Units
HF
-1769.8128713
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.90541917
Eh
Energy
Value
Units
HF
-1769.9054192
Eh
Report data
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