GENERAL INFO
Title:
mefentrifluconazole_CONF141_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202989
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:
-1769.81295941
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81295941
Eh
Zero-point correction
0.308366
Eh
Thermal correction to Energy
0.331691
Eh
Thermal correction to Enthalpy
0.332635
Eh
Thermal correction to Gibbs Free Energy
0.252565
Eh
Sum of electronic and zero-point Energies
-1769.504594
Eh
Sum of electronic and thermal Energies
-1769.481269
Eh
Sum of electronic and thermal Enthalpies
-1769.480325
Eh
Sum of electronic and thermal Free Energies
-1769.560394
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.6654
25.8823
30.8204
34.0205
48.1164
64.6377
80.1580
105.5004
110.6258
130.3845
137.1840
161.5021
169.4141
202.6053
239.6299
254.6950
269.3814
287.1112
298.8326
317.0671
325.7264
335.2701
345.6218
363.8765
383.8942
391.0668
417.5376
426.7406
436.0787
466.1590
474.1972
499.1871
515.6291
520.8539
552.9590
589.4190
611.0692
635.4998
641.1864
660.5534
662.2838
686.3182
688.5247
712.1249
726.2385
748.8640
755.4087
780.7493
820.9473
824.5875
847.3030
857.5065
878.3927
884.4755
908.4092
909.0629
912.0278
916.2553
935.6232
961.5985
963.8649
981.5562
987.9169
1023.8062
1025.4663
1036.0121
1054.8880
1082.2609
1088.8059
1100.2715
1115.0262
1127.2938
1127.8013
1161.2927
1166.6718
1187.1560
1203.6959
1212.6759
1225.9714
1237.0444
1253.0599
1272.6829
1287.2284
1311.6232
1314.5804
1317.0415
1325.4543
1334.4931
1356.7221
1386.1331
1407.0617
1423.7131
1426.7387
1441.6033
1465.3152
1482.4343
1487.4425
1505.3451
1509.6743
1525.1911
1537.0407
1606.9601
1621.0300
1624.0073
1650.9110
3046.7636
3112.7552
3115.0319
3132.4686
3179.5100
3196.1072
3197.7283
3203.3148
3209.0213
3210.5975
3224.9833
3226.8962
3262.4131
3270.4669
3796.3575
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81295941
Eh
Energy
Value
Units
HF
-1769.8129594
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81295941
Eh
Energy
Value
Units
HF
-1769.8129594
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.90551137
Eh
Energy
Value
Units
HF
-1769.9055114
Eh
Report data
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