GENERAL INFO
Title:
propiconazole_RR_CONF43_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202465
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:
-1817.27215604
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27215604
Eh
Zero-point correction
0.306777
Eh
Thermal correction to Energy
0.326909
Eh
Thermal correction to Enthalpy
0.327853
Eh
Thermal correction to Gibbs Free Energy
0.255793
Eh
Sum of electronic and zero-point Energies
-1816.965379
Eh
Sum of electronic and thermal Energies
-1816.945247
Eh
Sum of electronic and thermal Enthalpies
-1816.944303
Eh
Sum of electronic and thermal Free Energies
-1817.016363
Eh
IR spectrum
Selected frequency:
.... select ....
Base
27.1323
34.8057
42.5234
49.1521
58.3363
73.7397
88.9819
100.5175
145.1781
153.3990
167.8605
175.3465
191.4422
204.8798
249.6726
262.8608
291.6018
309.8578
323.4216
342.4227
370.2995
396.4212
402.6333
436.7965
461.2994
502.2924
515.4739
519.7865
571.9526
639.6396
670.1873
677.9290
690.9815
716.9525
731.5772
747.0023
765.3897
794.1441
809.6969
838.5222
851.3095
876.2009
879.3210
889.5092
890.2482
899.6376
931.4211
948.3481
966.4335
979.7078
986.4847
1000.4773
1021.0048
1035.5542
1058.3022
1059.4809
1072.2469
1084.1249
1118.5081
1134.5630
1142.0421
1149.1517
1163.4764
1178.8301
1203.0529
1225.1843
1230.0137
1245.3715
1265.4852
1287.7363
1291.6182
1293.3332
1307.5032
1326.3042
1338.4973
1357.3188
1376.5766
1379.5400
1388.7378
1393.7260
1407.8036
1409.1936
1417.7262
1459.4089
1473.5965
1476.1964
1479.4629
1490.7188
1495.1012
1498.6044
1517.9054
1532.3247
1591.4594
1619.7613
3013.1481
3014.6319
3025.7876
3045.6408
3053.4825
3060.9790
3077.1398
3082.9010
3101.2814
3108.3407
3117.0896
3166.0295
3201.5813
3214.8835
3216.8227
3246.9158
3265.2050
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27215604
Eh
Energy
Value
Units
HF
-1817.272156
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27215604
Eh
Energy
Value
Units
HF
-1817.272156
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.34296590
Eh
Energy
Value
Units
HF
-1817.3429659
Eh
Report data
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