GENERAL INFO
Title:
triticonazole_E_CONF14_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201017
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:
-1359.83686461
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.83686461
Eh
Zero-point correction
0.344822
Eh
Thermal correction to Energy
0.364802
Eh
Thermal correction to Enthalpy
0.365746
Eh
Thermal correction to Gibbs Free Energy
0.295655
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
-1359.541210
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.6664
40.4683
46.1841
64.8101
84.4329
98.0993
109.2542
121.0008
140.8399
178.2269
191.5766
242.8176
251.6865
271.6819
281.1131
289.4498
305.5818
323.2296
337.9545
374.7599
383.3696
407.4715
415.0423
433.9878
442.0119
451.0905
468.8822
495.0333
517.7236
561.4461
598.9350
642.7848
650.2559
661.5558
673.1265
688.8744
705.8611
737.5618
750.6720
786.9030
824.7954
839.6210
842.8877
863.7284
878.8657
887.0626
902.9515
912.4780
920.3470
935.4068
960.4340
970.4943
986.0801
993.5328
1000.6078
1014.4195
1019.5843
1027.6705
1031.0478
1063.0561
1083.7315
1091.0646
1126.7260
1131.0207
1136.2931
1153.2784
1196.8987
1202.1193
1221.5232
1231.5990
1233.9480
1237.0843
1251.2216
1269.5571
1287.4653
1295.6921
1299.4263
1324.2445
1328.6892
1339.3193
1341.8629
1370.8399
1396.4674
1401.0451
1406.5399
1414.3424
1416.4072
1460.1498
1468.6783
1478.0886
1481.7236
1486.1907
1499.9501
1502.4414
1508.1150
1513.3466
1535.9226
1600.1777
1624.3473
1731.0869
3020.9871
3025.8750
3036.6463
3051.3417
3075.9742
3081.2847
3090.1493
3092.2103
3093.1890
3095.0644
3102.7757
3106.7454
3168.8241
3174.5050
3192.3316
3201.4370
3205.2964
3259.9846
3274.6680
3809.7847
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.83686461
Eh
Energy
Value
Units
HF
-1359.8368646
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.83686461
Eh
Energy
Value
Units
HF
-1359.8368646
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.90021138
Eh
Energy
Value
Units
HF
-1359.9002114
Eh
Report data
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