GENERAL INFO
Title:
mefentrifluconazole_CONF4_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202971
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:
-1769.81564557
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81564557
Eh
Zero-point correction
0.308648
Eh
Thermal correction to Energy
0.331759
Eh
Thermal correction to Enthalpy
0.332703
Eh
Thermal correction to Gibbs Free Energy
0.253861
Eh
Sum of electronic and zero-point Energies
-1769.506998
Eh
Sum of electronic and thermal Energies
-1769.483887
Eh
Sum of electronic and thermal Enthalpies
-1769.482943
Eh
Sum of electronic and thermal Free Energies
-1769.561784
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.6365
26.9403
30.1782
41.1008
55.7489
71.4640
93.9492
102.4278
112.6528
130.9928
150.0499
181.4144
195.4630
212.0830
218.2406
259.1224
281.0394
296.2654
300.2646
321.7602
339.9565
343.9444
355.8241
370.6767
380.6986
393.2012
415.8794
427.4283
432.7684
450.6568
475.8668
503.6906
516.3487
522.5792
565.7519
575.1779
586.3493
625.5005
640.4885
662.0097
674.1883
683.5681
688.4918
703.6884
715.7504
748.4090
764.6969
780.8338
818.1888
824.6478
838.8870
859.5199
887.4254
891.8581
902.6655
916.9251
923.6570
935.3510
939.9660
951.2356
971.0549
975.7404
987.3380
1020.8420
1027.1143
1041.4720
1057.5696
1081.7682
1091.3723
1102.2803
1110.9550
1126.4760
1129.8708
1134.9890
1159.6100
1194.0655
1197.8893
1213.0963
1238.0121
1247.0437
1253.4832
1278.8913
1287.9507
1313.6245
1317.5759
1322.0304
1326.9550
1335.8161
1357.6770
1378.3839
1392.9688
1415.5291
1428.7933
1435.9572
1472.6944
1479.7427
1490.1364
1501.1782
1508.6225
1525.3204
1537.6654
1614.5197
1617.0248
1628.5574
1646.6343
3045.0818
3106.7140
3114.5797
3140.7576
3178.6320
3194.4424
3198.3025
3201.4344
3208.2034
3210.1135
3224.5568
3234.4478
3259.7567
3270.8907
3788.0646
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81564557
Eh
Energy
Value
Units
HF
-1769.8156456
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.81564557
Eh
Energy
Value
Units
HF
-1769.8156456
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.90804062
Eh
Energy
Value
Units
HF
-1769.9080406
Eh
Report data
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