GENERAL INFO
Title:
mefentrifluconazole_CONF193_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202984
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:
-1769.81589022
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81589022
Eh
Zero-point correction
0.308841
Eh
Thermal correction to Energy
0.331931
Eh
Thermal correction to Enthalpy
0.332876
Eh
Thermal correction to Gibbs Free Energy
0.254217
Eh
Sum of electronic and zero-point Energies
-1769.507049
Eh
Sum of electronic and thermal Energies
-1769.483959
Eh
Sum of electronic and thermal Enthalpies
-1769.483015
Eh
Sum of electronic and thermal Free Energies
-1769.561673
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.8200
22.2317
33.0583
48.4280
54.0533
70.4565
97.7593
107.7144
116.9603
122.5406
159.2794
175.3912
179.7384
207.6867
231.0940
243.2270
262.4290
274.5428
296.2466
309.5595
317.2040
349.4329
359.3504
373.4080
392.7603
422.6235
427.4638
432.8689
453.4989
467.7063
485.4645
506.0530
512.3120
527.1596
570.7526
575.9314
588.8339
632.7505
639.6637
660.8166
665.3263
686.1575
690.2690
705.1023
727.1592
746.2207
753.5700
773.2606
822.5718
833.4215
850.2115
866.6699
882.0656
895.5739
908.0056
911.9099
913.3596
930.9717
943.7153
959.7744
980.3686
984.7230
996.6615
1024.8407
1032.5772
1039.1467
1058.9233
1081.7734
1090.4814
1100.8027
1119.3112
1128.1282
1134.1514
1136.9162
1171.1564
1177.3652
1195.9484
1220.1348
1236.1284
1248.3782
1259.2479
1268.7595
1288.3090
1312.8250
1321.7340
1325.3914
1331.7915
1335.3946
1362.2041
1392.2551
1401.3240
1419.9708
1426.7348
1437.6589
1461.6347
1477.5682
1484.7199
1490.5840
1512.0920
1529.9219
1537.8363
1610.9631
1619.1767
1630.0769
1645.8882
3042.1696
3101.0736
3110.8373
3132.8751
3158.5481
3195.5940
3197.2676
3197.7555
3208.9510
3210.0321
3215.7289
3235.3814
3260.0823
3268.4657
3800.2342
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81589022
Eh
Energy
Value
Units
HF
-1769.8158902
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81589022
Eh
Energy
Value
Units
HF
-1769.8158902
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.90826336
Eh
Energy
Value
Units
HF
-1769.9082634
Eh
Report data
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