GENERAL INFO
Title:
triticonazole_Z_CONF44_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/200952
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:
-1359.84508842
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.84508842
Eh
Zero-point correction
0.345014
Eh
Thermal correction to Energy
0.364988
Eh
Thermal correction to Enthalpy
0.365932
Eh
Thermal correction to Gibbs Free Energy
0.294878
Eh
Sum of electronic and zero-point Energies
-1359.500074
Eh
Sum of electronic and thermal Energies
-1359.480100
Eh
Sum of electronic and thermal Enthalpies
-1359.479156
Eh
Sum of electronic and thermal Free Energies
-1359.550211
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.3605
27.2119
44.6795
72.9157
83.6182
92.4338
103.5855
145.1353
169.8760
192.9052
199.2721
229.8159
245.7898
249.0692
266.7507
299.8838
321.6493
326.9340
342.5538
363.4133
378.8925
389.4670
404.1354
420.1964
424.9997
431.9970
475.9544
525.0472
535.6342
569.4524
606.5175
623.2589
647.1030
661.6447
683.6805
690.0194
726.4981
730.7162
767.8163
797.2432
827.8099
830.9412
834.8139
881.4714
886.9542
903.3878
905.9192
907.4608
925.1319
940.0765
963.1258
966.3457
983.0737
986.3840
992.9456
1013.4987
1017.7947
1020.4164
1037.0280
1047.9397
1077.5686
1096.9409
1121.8894
1131.4459
1140.1417
1154.0125
1192.9026
1215.6406
1216.9111
1235.1106
1238.6110
1242.8187
1248.7255
1271.8194
1284.7019
1311.4038
1316.9731
1324.9757
1333.7808
1340.7250
1347.6958
1382.8139
1395.2113
1401.2048
1405.5037
1415.3894
1440.6641
1461.5350
1467.9564
1477.4769
1481.5700
1486.3018
1494.4456
1499.8630
1503.0812
1519.1914
1538.3909
1596.4566
1623.0648
1699.8133
3021.2807
3025.4362
3028.1581
3043.2560
3058.9356
3081.3061
3087.3222
3088.5680
3093.8512
3095.1870
3105.0552
3132.5059
3162.4580
3176.1210
3196.4758
3202.5146
3239.6232
3259.4316
3271.1555
3789.6325
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.84508842
Eh
Energy
Value
Units
HF
-1359.8450884
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.84508842
Eh
Energy
Value
Units
HF
-1359.8450884
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.90846335
Eh
Energy
Value
Units
HF
-1359.9084633
Eh
Report data
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