GENERAL INFO
Title:
mefentrifluconazole_CONF105_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/203002
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:
-1769.81404353
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81404353
Eh
Zero-point correction
0.308060
Eh
Thermal correction to Energy
0.331477
Eh
Thermal correction to Enthalpy
0.332422
Eh
Thermal correction to Gibbs Free Energy
0.250877
Eh
Sum of electronic and zero-point Energies
-1769.505984
Eh
Sum of electronic and thermal Energies
-1769.482566
Eh
Sum of electronic and thermal Enthalpies
-1769.481622
Eh
Sum of electronic and thermal Free Energies
-1769.563167
Eh
IR spectrum
Selected frequency:
.... select ....
Base
4.2898
21.4336
25.9048
36.7079
48.7380
49.7714
82.4454
93.8584
110.7001
120.9371
129.4160
159.1539
181.8976
203.9287
241.7814
257.5610
283.1492
290.8954
301.7760
313.9315
317.5429
347.7096
354.6082
370.4279
375.5973
387.7646
414.0649
427.2662
438.9282
450.2668
465.6910
500.2263
512.6905
518.7140
551.2795
572.8822
613.5744
631.4381
640.3538
659.4947
661.9429
685.9055
687.4226
710.3415
728.9886
743.2369
753.4651
779.4638
825.7204
833.3318
845.1354
862.5419
880.9289
886.3899
904.0026
905.1407
909.4373
918.2685
933.6223
964.0419
968.9685
982.9664
983.3992
1024.8456
1026.7421
1036.2061
1053.6943
1079.1477
1088.6454
1100.8683
1115.5787
1119.6175
1126.9739
1128.2402
1162.0518
1188.0552
1205.1607
1222.5286
1232.0313
1234.9539
1258.8666
1269.6794
1286.9717
1309.8936
1317.8020
1319.6497
1326.5076
1332.2419
1351.7721
1391.8186
1395.4655
1415.6859
1425.6362
1437.1292
1460.4171
1482.6697
1484.9803
1495.7707
1510.8906
1522.0351
1537.0011
1610.5014
1619.2877
1628.8347
1643.4284
3046.4330
3115.2179
3117.6189
3132.0759
3172.5748
3194.8694
3197.3581
3198.2244
3207.9189
3210.3290
3225.4266
3229.5027
3260.3849
3279.0621
3791.9305
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81404353
Eh
Energy
Value
Units
HF
-1769.8140435
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81404353
Eh
Energy
Value
Units
HF
-1769.8140435
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.90644182
Eh
Energy
Value
Units
HF
-1769.9064418
Eh
Report data
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