GENERAL INFO
Title:
mefentrifluconazole_CONF45_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202967
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:
-1769.81698031
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81698031
Eh
Zero-point correction
0.308730
Eh
Thermal correction to Energy
0.330948
Eh
Thermal correction to Enthalpy
0.331892
Eh
Thermal correction to Gibbs Free Energy
0.255031
Eh
Sum of electronic and zero-point Energies
-1769.508250
Eh
Sum of electronic and thermal Energies
-1769.486032
Eh
Sum of electronic and thermal Enthalpies
-1769.485088
Eh
Sum of electronic and thermal Free Energies
-1769.561949
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-12.4248
9.4977
23.0432
36.0795
48.4570
65.7224
92.8058
98.7559
109.1020
135.1634
155.8593
175.0472
180.9674
206.9569
228.0135
249.1517
262.1194
266.2699
298.7671
310.2148
331.6101
345.8249
357.3723
365.3853
390.7795
416.3566
425.1731
433.3129
464.9082
478.8569
504.2874
506.1483
529.3394
570.6039
578.4941
581.8904
610.4915
629.8686
639.7192
658.3091
668.9110
684.4907
685.4556
707.9597
725.6059
743.6275
757.1689
774.7381
821.6058
832.2314
847.4778
864.9790
885.6985
893.4018
910.5181
916.4476
929.5898
934.7240
945.0839
958.0466
978.9642
990.8267
995.7839
1022.7872
1030.9853
1036.9261
1057.0429
1073.1307
1089.9483
1092.4483
1121.1652
1131.8453
1135.5005
1145.7905
1171.5999
1189.3549
1199.9217
1221.3024
1237.9854
1245.7225
1255.9735
1273.2096
1291.4570
1312.8540
1319.6514
1324.8455
1327.6277
1331.0498
1367.7331
1380.2174
1408.1587
1417.2836
1426.7317
1438.1712
1471.9525
1480.6252
1488.0863
1497.2092
1509.7375
1531.6749
1538.4259
1612.1326
1618.2661
1629.9276
1646.3969
3041.4270
3097.6872
3115.0622
3129.5853
3162.6355
3195.6059
3197.6549
3199.0997
3208.6388
3210.0568
3217.6434
3228.2682
3262.4248
3275.6525
3648.6618
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81698031
Eh
Energy
Value
Units
HF
-1769.8169803
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81698031
Eh
Energy
Value
Units
HF
-1769.8169803
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.90931140
Eh
Energy
Value
Units
HF
-1769.9093114
Eh
Report data
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