GENERAL INFO
Title:
triticonazole_E_CONF10_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201021
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:
-1359.83686470
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.83686470
Eh
Zero-point correction
0.344821
Eh
Thermal correction to Energy
0.364802
Eh
Thermal correction to Enthalpy
0.365746
Eh
Thermal correction to Gibbs Free Energy
0.295649
Eh
Sum of electronic and zero-point Energies
-1359.492043
Eh
Sum of electronic and thermal Energies
-1359.472063
Eh
Sum of electronic and thermal Enthalpies
-1359.471119
Eh
Sum of electronic and thermal Free Energies
-1359.541215
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.5770
40.4605
46.1771
64.8023
84.4011
98.0704
109.2428
120.9946
140.8415
178.2227
191.5675
242.8068
251.6709
271.6672
281.1060
289.4523
305.5867
323.2335
337.9376
374.7600
383.3613
407.4736
415.0349
433.9877
442.0567
451.1034
468.9001
495.0118
517.7217
561.4478
598.9294
642.7859
650.2631
661.5532
673.1266
688.8651
705.8550
737.5510
750.6647
786.8991
824.7911
839.6115
842.8861
863.7170
878.9294
887.0601
902.9203
912.4726
920.2031
935.3990
960.4239
970.4944
986.0788
993.5111
1000.6089
1014.4133
1019.5813
1027.6735
1031.0460
1063.0517
1083.7215
1091.0716
1126.6807
1131.0156
1136.2880
1153.2739
1196.8981
1202.1129
1221.5217
1231.5924
1233.9458
1237.0796
1251.2173
1269.5529
1287.4414
1295.6943
1299.4508
1324.2412
1328.6714
1339.3084
1341.8504
1370.8228
1396.4637
1401.0390
1406.5252
1414.3375
1416.4064
1460.1454
1468.6775
1478.0806
1481.7242
1486.1907
1499.9488
1502.4629
1508.1150
1513.3520
1535.9278
1600.2126
1624.3490
1731.0925
3021.0056
3025.8917
3036.6581
3051.3575
3075.9919
3081.2992
3090.1634
3092.2271
3093.2196
3095.0912
3102.7988
3106.7974
3168.8772
3174.5815
3192.3420
3201.4453
3205.3073
3259.9830
3274.6783
3809.8222
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.83686470
Eh
Energy
Value
Units
HF
-1359.8368647
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.83686470
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:
-1359.90021178
Eh
Energy
Value
Units
HF
-1359.9002118
Eh
Report data
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