GENERAL INFO
Title:
mefentrifluconazole_CONF200_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202981
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:
-1769.81238618
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81238618
Eh
Zero-point correction
0.308537
Eh
Thermal correction to Energy
0.331813
Eh
Thermal correction to Enthalpy
0.332757
Eh
Thermal correction to Gibbs Free Energy
0.252680
Eh
Sum of electronic and zero-point Energies
-1769.503849
Eh
Sum of electronic and thermal Energies
-1769.480574
Eh
Sum of electronic and thermal Enthalpies
-1769.479629
Eh
Sum of electronic and thermal Free Energies
-1769.559706
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.2742
20.8635
28.2804
40.4512
54.0473
64.7372
82.7160
102.3280
116.0038
129.5812
139.8467
159.3406
168.5824
198.0701
221.1034
246.6019
267.0977
289.1847
299.1323
314.5462
322.5180
334.9648
339.5486
383.1292
391.4073
408.9592
425.0822
426.4781
453.9872
473.0961
484.8953
498.8772
510.0821
525.0084
567.2074
574.7012
610.7475
635.6066
641.0702
659.8585
662.7310
685.8771
688.9277
718.0853
726.0501
748.9757
761.9691
779.4118
822.1763
828.8052
845.4068
859.6809
885.5528
892.8667
904.7376
907.8124
909.8091
921.4325
937.1905
964.6695
971.4707
983.0607
984.9134
1024.6420
1026.0433
1037.5526
1052.7680
1076.2732
1089.4086
1092.4395
1114.7426
1125.2167
1129.3553
1153.2349
1178.4211
1189.9619
1202.9827
1219.9092
1230.7428
1239.5942
1253.8908
1272.1216
1285.4915
1311.3300
1315.5312
1319.1518
1326.4098
1333.7590
1369.1513
1390.7235
1399.6396
1416.8142
1427.1345
1440.2674
1474.5210
1482.4458
1489.4171
1497.7399
1510.8530
1523.1856
1539.1527
1607.2584
1621.2884
1624.0428
1649.7096
3049.6087
3097.0323
3119.4492
3141.9219
3158.1843
3196.5485
3198.0495
3202.6926
3209.5240
3210.5979
3223.2345
3225.4364
3261.6038
3271.8470
3787.2745
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81238618
Eh
Energy
Value
Units
HF
-1769.8123862
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81238618
Eh
Energy
Value
Units
HF
-1769.8123862
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.90491473
Eh
Energy
Value
Units
HF
-1769.9049147
Eh
Report data
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