GENERAL INFO
Title:
mefentrifluconazole_CONF11_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202999
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:
-1769.81693639
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81693639
Eh
Zero-point correction
0.308570
Eh
Thermal correction to Energy
0.331746
Eh
Thermal correction to Enthalpy
0.332690
Eh
Thermal correction to Gibbs Free Energy
0.252339
Eh
Sum of electronic and zero-point Energies
-1769.508366
Eh
Sum of electronic and thermal Energies
-1769.485191
Eh
Sum of electronic and thermal Enthalpies
-1769.484247
Eh
Sum of electronic and thermal Free Energies
-1769.564597
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.0782
16.8909
22.6138
28.2686
43.5608
63.5907
90.4555
103.2504
123.6480
133.1727
150.9349
166.3653
189.4222
204.1651
213.9552
246.0728
266.2000
270.4774
297.6284
318.9567
323.9418
333.9164
349.5564
383.1148
390.2809
398.6044
425.3626
440.4985
472.2414
479.9136
504.5457
508.3932
524.1491
565.0897
572.0975
591.2998
599.9123
626.2003
639.8780
658.8925
666.7020
683.7891
689.2449
705.2708
718.0119
748.2337
758.5194
777.1652
819.0406
822.7318
843.4084
867.2538
885.5892
889.8181
908.9164
915.4077
928.9788
936.2042
945.3576
954.9760
977.4093
989.3542
1002.5321
1021.8884
1030.5824
1037.7860
1056.8935
1073.8221
1090.1552
1092.4387
1118.2105
1132.9846
1133.2479
1147.2918
1176.2487
1190.9582
1199.2504
1219.3403
1235.5083
1245.1395
1247.1587
1274.4370
1290.5112
1314.4984
1316.3810
1321.4139
1326.7784
1330.6873
1367.4365
1380.0400
1409.1994
1418.4754
1428.4069
1437.1535
1472.7972
1481.6049
1487.2429
1491.7488
1508.9974
1530.6181
1536.7252
1609.0952
1620.2481
1623.9024
1651.3593
3041.5457
3096.6002
3115.1871
3128.7986
3157.1225
3194.7222
3197.3506
3198.1000
3208.4014
3210.1805
3216.9682
3225.5434
3262.5791
3273.0891
3658.1746
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81693639
Eh
Energy
Value
Units
HF
-1769.8169364
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81693639
Eh
Energy
Value
Units
HF
-1769.8169364
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.90929964
Eh
Energy
Value
Units
HF
-1769.9092996
Eh
Report data
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