GENERAL INFO
Title:
propiconazole_RR_CONF159_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202502
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:
-1817.27169275
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27169275
Eh
Zero-point correction
0.306398
Eh
Thermal correction to Energy
0.326762
Eh
Thermal correction to Enthalpy
0.327706
Eh
Thermal correction to Gibbs Free Energy
0.254164
Eh
Sum of electronic and zero-point Energies
-1816.965294
Eh
Sum of electronic and thermal Energies
-1816.944931
Eh
Sum of electronic and thermal Enthalpies
-1816.943986
Eh
Sum of electronic and thermal Free Energies
-1817.017529
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.8415
24.0900
38.7037
50.2989
66.7032
72.6003
91.2556
102.7419
136.5525
143.2018
153.5421
168.1518
177.5959
200.8804
243.3857
255.6415
273.2525
297.5243
323.5587
330.7818
377.9397
383.7818
400.9769
413.7189
462.9531
487.1502
505.3004
533.3775
576.1840
644.6965
666.5214
672.1373
681.1350
692.1614
716.4363
746.6714
761.6185
793.0904
819.6661
845.5677
859.0326
876.2908
878.3104
886.4080
901.3933
908.3612
921.7554
945.6538
979.4563
990.4853
995.5160
1023.6692
1025.4781
1039.6164
1056.2438
1065.5277
1073.5470
1099.7561
1116.1872
1142.1042
1148.6627
1163.9589
1171.8440
1190.5425
1212.2359
1219.0828
1230.7178
1244.9777
1271.0693
1283.6485
1287.5783
1301.5338
1307.1989
1328.2276
1336.6469
1355.6446
1366.8746
1392.1794
1394.5670
1399.5636
1405.2567
1409.3400
1419.4757
1460.2688
1474.6966
1481.3143
1485.2923
1486.0538
1490.4111
1498.7615
1506.2534
1532.8306
1591.0402
1618.1894
3008.4153
3013.2415
3015.9514
3018.9317
3030.2766
3033.9570
3062.7549
3076.2206
3079.6025
3103.4690
3136.3384
3169.1842
3201.5591
3211.9870
3217.2052
3246.8885
3269.2546
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27169275
Eh
Energy
Value
Units
HF
-1817.2716928
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27169275
Eh
Energy
Value
Units
HF
-1817.2716928
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.34259553
Eh
Energy
Value
Units
HF
-1817.3425955
Eh
Report data
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