GENERAL INFO
Title:
triticonazole_Z_CONF3_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/200958
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:
-1359.84547644
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.84547644
Eh
Zero-point correction
0.345981
Eh
Thermal correction to Energy
0.365637
Eh
Thermal correction to Enthalpy
0.366581
Eh
Thermal correction to Gibbs Free Energy
0.297103
Eh
Sum of electronic and zero-point Energies
-1359.499496
Eh
Sum of electronic and thermal Energies
-1359.479839
Eh
Sum of electronic and thermal Enthalpies
-1359.478895
Eh
Sum of electronic and thermal Free Energies
-1359.548374
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.7101
32.6918
55.7083
74.4097
83.4959
96.8467
111.1083
142.5012
174.2131
197.0453
199.7258
226.9884
244.8104
249.3070
269.9625
313.2054
325.4740
342.8108
347.7986
362.0914
380.0662
403.4048
420.5435
428.4291
435.3913
478.4527
525.8185
533.3085
562.0720
593.0048
610.6722
625.6199
648.0644
663.1558
684.3395
692.3647
725.7451
733.1540
768.4548
801.7294
827.7311
831.5198
836.3220
882.0432
889.7240
906.8472
907.7109
922.9555
928.5445
937.6128
963.2908
965.1777
983.0934
988.3711
1005.2105
1013.4334
1020.3548
1020.6507
1031.3787
1051.2141
1089.7204
1097.2996
1131.6036
1134.9615
1142.2113
1154.4019
1198.5614
1212.7923
1217.1089
1236.8692
1241.6559
1246.9173
1251.0425
1272.4796
1291.9061
1312.1742
1316.2622
1329.5119
1338.2150
1342.7384
1374.2009
1383.8917
1400.5515
1408.9638
1416.2052
1419.1891
1459.3811
1466.1585
1476.3099
1479.9341
1481.4531
1489.4681
1494.3227
1504.3737
1505.2261
1518.5699
1538.0182
1596.8390
1622.7624
1703.5390
3022.9486
3028.1088
3030.1007
3044.8686
3059.7240
3083.3124
3088.9987
3091.7633
3094.0024
3103.4564
3104.7121
3129.7194
3165.0902
3174.7281
3195.9783
3202.1655
3241.4905
3263.0862
3271.9305
3676.1563
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.84547644
Eh
Energy
Value
Units
HF
-1359.8454764
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.84547644
Eh
Energy
Value
Units
HF
-1359.8454764
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.90893529
Eh
Energy
Value
Units
HF
-1359.9089353
Eh
Report data
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