GENERAL INFO
Title:
mefentrifluconazole_CONF42_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202968
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:
-1769.81698339
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81698339
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
0.255435
Eh
Sum of electronic and zero-point Energies
-1769.508212
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
-1769.561549
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-9.8347
13.3377
23.4612
36.8320
48.2981
65.9630
93.4825
97.7322
109.1760
135.5833
157.1688
175.1732
181.4590
206.9805
228.8057
250.0117
262.7922
266.7047
298.6774
310.4067
331.6496
346.4226
357.4619
366.0822
390.9441
417.0332
425.4052
433.3885
464.9791
478.9873
504.5560
506.4400
529.5865
570.6298
578.9375
581.8976
608.0295
629.7585
639.7623
658.3005
668.6745
684.6520
685.6141
707.9022
725.9965
743.6460
757.2366
775.1052
823.1285
832.7039
848.7099
865.2603
885.4542
891.2775
910.6937
917.4524
929.4704
934.5825
945.7435
959.5961
980.3206
991.0802
996.0134
1022.8371
1030.8504
1037.3336
1057.0332
1073.4196
1090.0276
1092.5541
1121.0730
1131.7051
1135.4169
1146.0162
1171.4419
1189.0622
1199.4101
1221.4088
1237.8908
1245.7355
1256.2224
1272.9962
1291.1944
1312.8686
1319.6486
1325.0810
1327.4988
1331.2282
1367.6609
1379.9678
1408.3068
1417.1647
1426.7266
1438.0893
1471.9572
1480.7486
1487.9323
1496.9764
1509.8679
1531.9396
1538.3107
1612.2515
1618.3351
1629.9988
1646.4079
3041.1729
3098.0559
3114.9042
3128.9455
3163.3842
3195.6388
3197.4723
3199.0855
3208.6979
3209.9353
3217.8102
3228.4905
3262.4298
3275.6335
3647.9034
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81698339
Eh
Energy
Value
Units
HF
-1769.8169834
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81698340
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:
-1769.90931830
Eh
Energy
Value
Units
HF
-1769.9093183
Eh
Report data
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