GENERAL INFO
Title:
propiconazole_RR_CONF94_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202433
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C15H17Cl2N3O2
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
n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27264991
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27264991
Eh
Zero-point correction
0.306572
Eh
Thermal correction to Energy
0.326823
Eh
Thermal correction to Enthalpy
0.327767
Eh
Thermal correction to Gibbs Free Energy
0.254741
Eh
Sum of electronic and zero-point Energies
-1816.966078
Eh
Sum of electronic and thermal Energies
-1816.945827
Eh
Sum of electronic and thermal Enthalpies
-1816.944883
Eh
Sum of electronic and thermal Free Energies
-1817.017909
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.9074
27.6582
36.8543
41.4816
57.3038
70.7529
81.4883
102.4597
133.2381
157.6032
168.0446
171.2000
198.1596
203.7785
248.7509
254.4223
279.7456
309.8614
326.0162
359.9353
372.8445
400.8555
402.9284
452.6999
461.9843
474.0732
500.2010
531.7227
572.8837
617.2755
647.0911
672.5070
678.6411
690.8596
716.5467
745.5413
774.1104
794.3070
817.0757
842.7153
860.8003
876.4910
881.1479
885.5035
896.8375
899.0178
917.8175
948.6143
979.1998
988.8278
1010.0852
1019.8546
1023.7903
1030.4866
1055.1308
1065.1765
1075.1057
1112.7942
1117.4762
1144.0488
1146.5975
1148.1566
1162.9496
1174.0476
1207.1457
1227.3376
1232.5482
1245.3037
1266.6262
1288.3362
1289.0967
1294.0793
1307.9749
1332.8656
1340.4396
1364.2489
1374.6768
1381.9332
1387.0789
1401.2060
1406.6071
1413.2856
1432.4893
1465.2644
1465.5500
1475.9051
1480.7808
1490.9989
1493.3364
1499.1605
1501.7374
1532.7261
1591.9161
1619.6620
3012.9636
3014.9278
3020.7209
3023.6390
3037.0861
3049.0712
3061.7191
3075.3891
3086.3313
3107.4342
3130.7215
3165.3136
3200.5312
3212.0459
3213.9751
3246.8534
3263.1107
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27264991
Eh
Energy
Value
Units
HF
-1817.2726499
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27264991
Eh
Energy
Value
Units
HF
-1817.2726499
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.34347949
Eh
Energy
Value
Units
HF
-1817.3434795
Eh
Report data
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