GENERAL INFO
Title:
triticonazole_E_CONF13_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201018
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:
-1359.83686471
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.83686471
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
0.295646
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
20.5491
40.4646
46.1779
64.7895
84.4026
98.0781
109.2472
121.0014
140.8402
178.2212
191.5663
242.7990
251.6670
271.6707
281.1039
289.4532
305.5797
323.2265
337.9259
374.7585
383.3628
407.4715
415.0061
433.9716
441.8777
451.0967
468.8721
495.0101
517.7218
561.4456
598.9267
642.7838
650.2627
661.5497
673.1260
688.8721
705.8552
737.5434
750.6590
786.8947
824.7952
839.6062
842.8859
863.7157
878.9110
887.0598
902.9413
912.4753
920.2213
935.3976
960.4195
970.5008
986.0792
993.5051
1000.6004
1014.4119
1019.5700
1027.6691
1031.0530
1063.0469
1083.7106
1091.0662
1126.6888
1131.0178
1136.2842
1153.2762
1196.8911
1202.1155
1221.5216
1231.5930
1233.9475
1237.0784
1251.2214
1269.5480
1287.4408
1295.6938
1299.4332
1324.2411
1328.6742
1339.3113
1341.8550
1370.8301
1396.4649
1401.0378
1406.5249
1414.3386
1416.4064
1460.1479
1468.6720
1478.0797
1481.7225
1486.1829
1499.9446
1502.4608
1508.1110
1513.3491
1535.9220
1600.1930
1624.3488
1731.0752
3020.9954
3025.8805
3036.6533
3051.3423
3075.9740
3081.2884
3090.1479
3092.2193
3093.2002
3095.0715
3102.8231
3106.7825
3168.8377
3174.5110
3192.3425
3201.4329
3205.3080
3259.9708
3274.6692
3809.7854
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.83686471
Eh
Energy
Value
Units
HF
-1359.8368647
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.83686471
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:
-1359.90021139
Eh
Energy
Value
Units
HF
-1359.9002114
Eh
Report data
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