GENERAL INFO
Title:
mefentrifluconazole_CONF131_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202991
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:
-1769.81300187
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81300187
Eh
Zero-point correction
0.308179
Eh
Thermal correction to Energy
0.330657
Eh
Thermal correction to Enthalpy
0.331601
Eh
Thermal correction to Gibbs Free Energy
0.254278
Eh
Sum of electronic and zero-point Energies
-1769.504823
Eh
Sum of electronic and thermal Energies
-1769.482345
Eh
Sum of electronic and thermal Enthalpies
-1769.481400
Eh
Sum of electronic and thermal Free Energies
-1769.558723
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-10.7985
22.6120
23.8892
32.3161
38.0501
51.5606
71.2494
95.4057
111.5762
118.0563
134.2676
152.6621
184.0726
200.0672
239.9948
265.3174
280.2594
294.1824
299.3082
312.7640
316.6255
342.6995
360.6456
377.7184
391.9597
416.0409
426.2527
428.7439
431.3547
453.0269
463.8157
500.9312
512.6883
519.1765
556.5160
571.3656
614.7792
636.4517
642.0039
651.5556
659.8752
686.8020
687.7518
710.1681
734.1601
744.3409
750.7435
779.5927
825.8858
833.4729
844.4885
870.2505
875.2640
885.7384
891.8787
907.8064
909.0921
913.7931
930.2657
962.4858
966.3822
982.3593
983.3939
1025.2432
1026.5984
1034.6548
1053.8667
1078.6921
1086.7952
1100.7655
1109.7524
1123.3963
1127.0095
1156.4542
1165.6841
1184.6851
1193.9723
1211.2266
1225.3425
1236.4142
1265.4081
1272.1038
1286.7798
1313.7835
1315.3953
1319.9071
1322.5948
1335.0722
1349.4578
1385.6302
1403.9369
1420.3014
1424.4192
1435.7239
1466.0562
1481.0271
1484.6694
1501.2100
1513.4322
1526.4943
1535.8552
1612.2124
1622.1384
1624.7669
1644.6033
3048.7651
3113.8865
3117.7214
3132.0185
3181.0108
3196.3501
3197.6321
3197.6518
3209.3520
3210.6414
3226.8392
3231.5379
3261.7975
3272.7232
3795.6889
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81300187
Eh
Energy
Value
Units
HF
-1769.8130019
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81300187
Eh
Energy
Value
Units
HF
-1769.8130019
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.90550384
Eh
Energy
Value
Units
HF
-1769.9055038
Eh
Report data
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