GENERAL INFO
Title:
mefentrifluconazole_CONF106_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/203001
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:
-1769.81408716
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81408716
Eh
Zero-point correction
0.308099
Eh
Thermal correction to Energy
0.331542
Eh
Thermal correction to Enthalpy
0.332487
Eh
Thermal correction to Gibbs Free Energy
0.251617
Eh
Sum of electronic and zero-point Energies
-1769.505988
Eh
Sum of electronic and thermal Energies
-1769.482545
Eh
Sum of electronic and thermal Enthalpies
-1769.481601
Eh
Sum of electronic and thermal Free Energies
-1769.562470
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.9977
21.5684
27.0685
36.3760
46.0027
52.0762
79.7174
93.3838
111.1456
122.5447
126.1690
160.7953
181.5682
202.6957
233.1453
262.5594
286.9050
292.2079
302.2757
308.4155
318.5461
336.8382
342.6724
357.2137
374.3643
399.4839
417.5635
426.8090
432.8501
454.6200
459.5047
502.0617
513.4421
518.3929
557.8676
572.1374
608.3151
635.2239
640.7384
658.2856
660.3453
686.4017
686.8816
712.0005
730.6474
744.7108
751.4101
780.7765
823.2650
832.9496
847.0068
863.4410
880.4443
885.4941
902.3435
904.9917
909.3483
919.0985
933.4722
961.7083
968.4232
980.9905
986.4162
1025.8400
1027.2547
1036.6557
1055.3351
1079.0534
1089.0851
1099.5533
1110.0881
1120.3428
1127.0393
1129.9557
1163.4438
1190.6017
1207.3489
1226.0171
1231.0976
1235.8335
1261.1515
1269.9750
1286.4558
1312.3309
1319.8117
1323.6991
1327.7228
1330.7976
1348.2281
1395.4184
1397.1885
1418.1547
1426.2393
1437.2235
1464.3791
1483.0729
1485.4225
1496.1737
1512.6285
1526.5959
1537.2314
1610.7138
1619.9365
1629.2216
1643.8241
3046.8912
3113.6094
3117.7858
3134.1381
3171.0638
3197.0649
3198.2582
3198.5203
3209.8464
3211.3406
3226.2882
3232.9068
3259.4003
3278.2113
3790.2498
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81408716
Eh
Energy
Value
Units
HF
-1769.8140872
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81408716
Eh
Energy
Value
Units
HF
-1769.8140872
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.90648204
Eh
Energy
Value
Units
HF
-1769.906482
Eh
Report data
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