GENERAL INFO
Title:
triticonazole_E_CONF11_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201020
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C17H20ClN3O
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:
-1359.83686469
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.83686469
Eh
Zero-point correction
0.344820
Eh
Thermal correction to Energy
0.364801
Eh
Thermal correction to Enthalpy
0.365745
Eh
Thermal correction to Gibbs Free Energy
0.295647
Eh
Sum of electronic and zero-point Energies
-1359.492045
Eh
Sum of electronic and thermal Energies
-1359.472064
Eh
Sum of electronic and thermal Enthalpies
-1359.471120
Eh
Sum of electronic and thermal Free Energies
-1359.541218
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.5553
40.4619
46.1711
64.7936
84.4033
98.0726
109.2407
120.9940
140.8362
178.2199
191.5658
242.7918
251.6667
271.6628
281.1027
289.4497
305.5765
323.2239
337.9271
374.7509
383.3634
407.4686
414.9988
433.9732
441.8521
451.0922
468.8683
495.0104
517.7181
561.4479
598.9261
642.7840
650.2624
661.5543
673.1254
688.8688
705.8547
737.5476
750.6597
786.8971
824.7942
839.6066
842.8821
863.7182
878.9151
887.0567
902.9313
912.4806
920.2466
935.3970
960.4193
970.4954
986.0831
993.5054
1000.6063
1014.4086
1019.5789
1027.6706
1031.0517
1063.0506
1083.7198
1091.0669
1126.6992
1131.0210
1136.2870
1153.2786
1196.8964
1202.1169
1221.5225
1231.5962
1233.9522
1237.0820
1251.2213
1269.5551
1287.4451
1295.6926
1299.4396
1324.2420
1328.6716
1339.3116
1341.8535
1370.8296
1396.4619
1401.0382
1406.5244
1414.3356
1416.4129
1460.1479
1468.6734
1478.0795
1481.7216
1486.1838
1499.9422
1502.4549
1508.1079
1513.3510
1535.9240
1600.1957
1624.3572
1731.0882
3021.0001
3025.8854
3036.6442
3051.3544
3075.9892
3081.2972
3090.1546
3092.2266
3093.2069
3095.0816
3102.8167
3106.7822
3168.8287
3174.5170
3192.3478
3201.4373
3205.3130
3259.9715
3274.6743
3809.7871
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.83686469
Eh
Energy
Value
Units
HF
-1359.8368647
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.83686469
Eh
Energy
Value
Units
HF
-1359.8368647
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.90021159
Eh
Energy
Value
Units
HF
-1359.9002116
Eh
Report data
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