GENERAL INFO
Title:
propiconazole_RR_CONF63_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202453
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:
-1817.27105612
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27105612
Eh
Zero-point correction
0.306677
Eh
Thermal correction to Energy
0.326765
Eh
Thermal correction to Enthalpy
0.327709
Eh
Thermal correction to Gibbs Free Energy
0.255881
Eh
Sum of electronic and zero-point Energies
-1816.964379
Eh
Sum of electronic and thermal Energies
-1816.944291
Eh
Sum of electronic and thermal Enthalpies
-1816.943347
Eh
Sum of electronic and thermal Free Energies
-1817.015175
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.7734
33.7118
44.8030
48.8736
59.2419
75.5598
94.1947
111.6855
139.5222
159.6738
174.4674
177.3645
189.1443
203.3853
241.9611
273.2689
297.8745
305.8693
330.0567
340.6085
354.1165
403.1138
410.8252
440.0331
460.6876
501.0056
512.7993
523.2401
563.4797
626.3261
666.2433
680.4575
691.9338
730.9227
737.3542
744.3424
762.1567
776.4564
805.2883
839.6330
857.6817
875.8742
880.4694
882.9367
889.3874
900.8448
932.2327
944.0182
963.1707
987.7420
996.7167
1008.5915
1020.6800
1039.0945
1045.7479
1058.7350
1082.6078
1088.5244
1118.6434
1130.2145
1142.3487
1143.9206
1161.1029
1166.0856
1192.3347
1230.1046
1233.5003
1254.6761
1264.5927
1285.3530
1289.7875
1293.8572
1307.4388
1324.2806
1338.8103
1355.0927
1372.3289
1375.7820
1381.9910
1389.2891
1407.5820
1408.4329
1418.4451
1466.9760
1475.7596
1476.1335
1479.6037
1490.5398
1494.9455
1497.1611
1507.4755
1532.9108
1591.8546
1620.2401
3012.6511
3014.4767
3024.9065
3036.3052
3053.5915
3060.5098
3076.3407
3081.9746
3100.8637
3103.6651
3119.9069
3162.7389
3202.8099
3213.8481
3218.2121
3246.4689
3254.2464
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27105612
Eh
Energy
Value
Units
HF
-1817.2710561
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27105612
Eh
Energy
Value
Units
HF
-1817.2710561
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.34197184
Eh
Energy
Value
Units
HF
-1817.3419718
Eh
Report data
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