GENERAL INFO
Title:
mefentrifluconazole_CONF101_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/203004
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:
-1769.81416692
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81416692
Eh
Zero-point correction
0.308511
Eh
Thermal correction to Energy
0.331703
Eh
Thermal correction to Enthalpy
0.332647
Eh
Thermal correction to Gibbs Free Energy
0.252881
Eh
Sum of electronic and zero-point Energies
-1769.505656
Eh
Sum of electronic and thermal Energies
-1769.482464
Eh
Sum of electronic and thermal Enthalpies
-1769.481520
Eh
Sum of electronic and thermal Free Energies
-1769.561286
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.1587
21.3479
34.0910
39.4217
54.4662
65.6887
80.6395
97.5153
124.2509
124.6037
132.8386
160.9472
166.3623
205.0966
239.8894
255.4649
282.3615
303.1677
303.3856
318.5541
335.8074
349.0210
357.7159
377.9653
384.6744
404.9673
415.2154
427.1039
436.6696
459.0540
469.8960
497.7935
516.3941
520.6859
561.5737
588.6919
605.1222
636.1534
640.9618
661.1889
663.2507
685.4248
687.1949
711.3100
728.0455
750.9072
752.9925
782.2311
821.6760
828.3016
847.6222
860.9956
874.5453
890.8907
906.8043
913.9139
921.6739
926.4032
937.8779
964.7021
967.3739
984.7271
986.9884
1024.9985
1026.3132
1032.3975
1055.8226
1083.1714
1089.3553
1107.7082
1112.8211
1129.3520
1134.3964
1155.0259
1175.8393
1190.3544
1210.0511
1219.7665
1228.2054
1236.7957
1254.8187
1272.1351
1290.1975
1312.1407
1316.1980
1318.8683
1326.7356
1333.7718
1373.6327
1381.0999
1406.9598
1417.5445
1426.6832
1440.2048
1477.7573
1486.8934
1490.7803
1501.4235
1510.9486
1527.0030
1537.8489
1606.4603
1621.2863
1623.9291
1650.9951
3045.7952
3109.9753
3115.8236
3125.8448
3172.5181
3196.3832
3197.9662
3203.7198
3209.8569
3211.3495
3224.6239
3228.6300
3263.3647
3271.6606
3659.7630
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81416692
Eh
Energy
Value
Units
HF
-1769.8141669
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81416692
Eh
Energy
Value
Units
HF
-1769.8141669
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.90645879
Eh
Energy
Value
Units
HF
-1769.9064588
Eh
Report data
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