GENERAL INFO
Title:
mefentrifluconazole_CONF36_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202975
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:
-1769.81698342
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81698342
Eh
Zero-point correction
0.308771
Eh
Thermal correction to Energy
0.330966
Eh
Thermal correction to Enthalpy
0.331910
Eh
Thermal correction to Gibbs Free Energy
0.255431
Eh
Sum of electronic and zero-point Energies
-1769.508213
Eh
Sum of electronic and thermal Energies
-1769.486018
Eh
Sum of electronic and thermal Enthalpies
-1769.485073
Eh
Sum of electronic and thermal Free Energies
-1769.561553
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-9.8784
13.2912
23.4605
36.8208
48.3043
65.9464
93.4536
97.7736
109.1792
135.6123
157.1324
175.1697
181.4488
206.9821
228.7836
250.0047
262.7678
266.6867
298.6757
310.4049
331.6458
346.4187
357.4591
366.0593
390.9500
417.0080
425.3998
433.3955
464.9848
478.9769
504.5478
506.4358
529.5817
570.6320
578.9426
581.9091
608.2131
629.7632
639.7620
658.2977
668.6819
684.6433
685.6093
707.9077
725.9819
743.6423
757.2363
775.0970
823.0895
832.6890
848.6729
865.2569
885.4860
891.3322
910.7114
917.4462
929.4269
934.5919
945.7580
959.5522
980.2860
991.0762
996.0097
1022.8333
1030.8555
1037.3128
1056.9996
1073.4024
1090.0247
1092.5495
1121.0761
1131.7065
1135.4065
1146.0153
1171.4477
1189.0706
1199.4352
1221.4084
1237.8974
1245.7362
1256.2220
1273.0161
1291.1967
1312.8624
1319.6459
1325.0738
1327.5127
1331.2138
1367.6665
1379.9765
1408.3058
1417.1577
1426.7224
1438.0897
1471.9627
1480.7469
1487.9424
1496.9972
1509.8616
1531.9216
1538.3303
1612.2528
1618.3267
1629.9962
1646.4013
3041.1851
3098.0427
3114.9173
3128.9735
3163.3526
3195.6419
3197.4805
3199.0975
3208.6984
3209.9404
3217.8017
3228.5039
3262.4215
3275.6158
3647.9509
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81698342
Eh
Energy
Value
Units
HF
-1769.8169834
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81698342
Eh
Energy
Value
Units
HF
-1769.8169834
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.90931804
Eh
Energy
Value
Units
HF
-1769.909318
Eh
Report data
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