GENERAL INFO
Title:
mefentrifluconazole_CONF52_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202964
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:
-1769.81681591
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81681591
Eh
Zero-point correction
0.308628
Eh
Thermal correction to Energy
0.331761
Eh
Thermal correction to Enthalpy
0.332705
Eh
Thermal correction to Gibbs Free Energy
0.252303
Eh
Sum of electronic and zero-point Energies
-1769.508188
Eh
Sum of electronic and thermal Energies
-1769.485055
Eh
Sum of electronic and thermal Enthalpies
-1769.484111
Eh
Sum of electronic and thermal Free Energies
-1769.564513
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.3544
15.2901
19.9478
37.1651
47.9103
61.7188
93.1143
99.6897
106.5456
131.8897
162.8875
177.3248
179.4935
207.5556
224.4687
249.8572
264.4478
265.6450
297.9210
311.5657
335.2122
348.9165
355.9942
365.2848
386.8458
415.5663
426.7041
432.8433
466.2458
480.2620
505.7286
508.2385
526.3852
570.7673
580.5924
580.7048
621.5769
628.6305
639.8445
658.9460
673.5135
682.8565
686.8559
707.3363
721.4161
743.7724
755.0308
774.9055
820.9173
829.1763
844.5624
864.8052
881.8564
886.1477
911.6777
914.5288
929.7450
935.6251
944.9110
956.0767
978.3098
988.6788
994.5594
1021.2801
1031.1787
1038.1629
1057.9945
1074.5323
1090.2731
1092.2298
1119.2153
1133.9892
1134.6854
1144.8688
1166.2682
1190.3105
1198.0132
1216.7301
1236.6433
1243.2981
1252.2291
1275.2443
1290.9776
1312.2067
1320.2597
1320.3652
1326.3991
1329.4572
1367.7244
1381.3710
1407.4702
1417.9928
1426.4055
1436.0482
1471.1644
1480.7812
1485.9707
1491.5197
1508.9894
1526.7799
1537.4808
1612.0172
1617.3336
1629.1759
1646.2750
3041.2409
3099.2825
3114.4422
3126.9688
3161.8563
3195.1043
3197.1456
3199.4208
3208.2933
3209.2788
3214.2294
3223.9747
3262.4400
3274.8061
3655.8834
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81681591
Eh
Energy
Value
Units
HF
-1769.8168159
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81681591
Eh
Energy
Value
Units
HF
-1769.8168159
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.90919713
Eh
Energy
Value
Units
HF
-1769.9091971
Eh
Report data
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