GENERAL INFO
Title:
triticonazole_E_CONF12_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201019
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:
-1359.83686134
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.83686134
Eh
Zero-point correction
0.344743
Eh
Thermal correction to Energy
0.363850
Eh
Thermal correction to Enthalpy
0.364795
Eh
Thermal correction to Gibbs Free Energy
0.297696
Eh
Sum of electronic and zero-point Energies
-1359.492118
Eh
Sum of electronic and thermal Energies
-1359.473011
Eh
Sum of electronic and thermal Enthalpies
-1359.472067
Eh
Sum of electronic and thermal Free Energies
-1359.539165
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-3.5889
40.3476
42.6842
63.7864
84.3829
96.1884
110.7623
120.5260
139.8001
177.9129
191.1589
243.5541
249.9134
272.8606
280.5654
290.1939
305.0202
322.6681
336.3216
375.4585
382.8822
408.2635
412.5061
431.8161
435.7462
452.4298
468.4612
493.3764
518.0720
561.8093
598.7046
642.7236
650.2950
661.2272
673.4915
689.0512
706.1281
737.3504
750.5160
786.5003
825.6523
839.5416
844.4172
863.2955
880.1652
887.5743
903.6068
912.8731
919.7621
935.6635
960.9057
972.1392
986.2745
992.9469
1000.8603
1014.6160
1020.7632
1027.3902
1031.1356
1062.7825
1083.0770
1091.0851
1126.5937
1130.7486
1136.1551
1153.1035
1197.0636
1201.7139
1221.6933
1231.7473
1234.1199
1237.0126
1251.4331
1269.6138
1287.3429
1296.1128
1299.0631
1323.7576
1328.0106
1339.1943
1341.5854
1370.9247
1396.6440
1401.4889
1407.0358
1414.3370
1416.5384
1459.9412
1468.5583
1477.9815
1481.8548
1486.0501
1499.7605
1503.1017
1507.9944
1513.2523
1536.1499
1600.2355
1624.5346
1731.8918
3021.1051
3025.9000
3036.9350
3051.6999
3076.3630
3081.4768
3090.2562
3092.5062
3093.5812
3095.3925
3102.2552
3106.7507
3168.9815
3173.5534
3191.2295
3201.4380
3204.6404
3260.3244
3275.1458
3808.8607
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.83686134
Eh
Energy
Value
Units
HF
-1359.8368613
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.83686134
Eh
Energy
Value
Units
HF
-1359.8368613
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.90021160
Eh
Energy
Value
Units
HF
-1359.9002116
Eh
Report data
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