GENERAL INFO
Title:
propiconazole_RR_CONF51_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202458
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:
-1817.27196717
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27196717
Eh
Zero-point correction
0.306477
Eh
Thermal correction to Energy
0.326806
Eh
Thermal correction to Enthalpy
0.327750
Eh
Thermal correction to Gibbs Free Energy
0.254412
Eh
Sum of electronic and zero-point Energies
-1816.965491
Eh
Sum of electronic and thermal Energies
-1816.945161
Eh
Sum of electronic and thermal Enthalpies
-1816.944217
Eh
Sum of electronic and thermal Free Energies
-1817.017555
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.3886
28.4283
38.9332
45.2037
59.2271
66.7664
88.2244
111.8636
122.9899
150.2161
168.6942
172.3285
180.5630
204.1002
234.1515
253.7389
262.7189
301.4257
338.1973
348.6609
373.0319
377.8079
403.0485
414.0068
464.8446
485.3973
512.0057
528.1479
573.8464
644.8528
671.3901
680.3689
692.0669
714.5578
723.8408
744.7269
765.1887
791.7385
815.8987
840.2186
850.2226
879.5069
887.4339
890.8219
893.7895
902.1350
917.5393
944.3184
984.5441
990.8524
996.4197
1019.4930
1025.3065
1041.4895
1056.7145
1069.3888
1075.6032
1083.8814
1116.9041
1136.4109
1140.0366
1166.0102
1170.1204
1199.2772
1208.4480
1216.7656
1229.3535
1244.7959
1272.4973
1285.7569
1288.8691
1294.0967
1307.4988
1332.9849
1334.8590
1354.1824
1366.9387
1388.1622
1392.9032
1398.7781
1406.8928
1407.9740
1416.7448
1456.6783
1467.5391
1480.7859
1481.9337
1485.4208
1492.0365
1498.6637
1516.4863
1532.2948
1591.7219
1618.3096
3006.0460
3010.4968
3012.3701
3036.1341
3040.4274
3055.1951
3067.8260
3075.8534
3077.7467
3101.1123
3117.5998
3170.4137
3199.7338
3211.6621
3212.6650
3247.7595
3266.2008
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27196717
Eh
Energy
Value
Units
HF
-1817.2719672
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27196717
Eh
Energy
Value
Units
HF
-1817.2719672
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.34284296
Eh
Energy
Value
Units
HF
-1817.342843
Eh
Report data
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