GENERAL INFO
Title:
mefentrifluconazole_CONF25_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202977
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:
-1769.81526152
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81526152
Eh
Zero-point correction
0.308298
Eh
Thermal correction to Energy
0.331634
Eh
Thermal correction to Enthalpy
0.332578
Eh
Thermal correction to Gibbs Free Energy
0.251779
Eh
Sum of electronic and zero-point Energies
-1769.506963
Eh
Sum of electronic and thermal Energies
-1769.483628
Eh
Sum of electronic and thermal Enthalpies
-1769.482684
Eh
Sum of electronic and thermal Free Energies
-1769.563482
Eh
IR spectrum
Selected frequency:
.... select ....
Base
8.2407
18.2082
26.2860
30.6213
43.8610
60.3415
89.5581
102.9523
112.7094
121.2756
140.8595
172.9596
180.6571
202.7491
240.3313
261.0496
276.3156
282.6932
298.3669
309.8753
335.5260
346.8503
357.5795
369.8729
379.8911
389.1338
416.3573
426.3840
434.0952
451.8330
466.7615
500.7071
516.5210
521.5624
562.7324
569.2168
590.5826
632.1276
639.5705
659.3382
661.4993
686.4996
687.8164
697.5666
730.7102
744.4811
762.9687
777.2477
824.0207
834.5709
844.3276
864.7664
883.8845
891.8535
899.1829
908.1307
909.8094
928.9479
939.5222
963.4770
970.5897
981.6097
983.6896
1026.2614
1027.4704
1038.4354
1053.5180
1082.7459
1088.7450
1103.2226
1108.6303
1125.8921
1127.5078
1127.6540
1160.0080
1188.8290
1197.4237
1214.1427
1238.0437
1253.0648
1263.7684
1270.7858
1288.5855
1312.7025
1317.8625
1325.0863
1328.7975
1336.7652
1348.8561
1379.9365
1394.9519
1416.3999
1425.3945
1436.6739
1473.0908
1480.6337
1490.0843
1497.2835
1512.1701
1529.2457
1538.5715
1611.6355
1619.3912
1629.0544
1644.1578
3044.5893
3105.2016
3113.2708
3140.6315
3172.2209
3195.8429
3197.5645
3198.1218
3209.6577
3210.8868
3227.0862
3232.3086
3259.4179
3269.4383
3793.7490
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81526152
Eh
Energy
Value
Units
HF
-1769.8152615
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81526152
Eh
Energy
Value
Units
HF
-1769.8152615
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.90759052
Eh
Energy
Value
Units
HF
-1769.9075905
Eh
Report data
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