GENERAL INFO
Title:
propiconazole_RR_CONF27_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202477
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:
-1817.27179583
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27179583
Eh
Zero-point correction
0.306446
Eh
Thermal correction to Energy
0.326641
Eh
Thermal correction to Enthalpy
0.327585
Eh
Thermal correction to Gibbs Free Energy
0.255170
Eh
Sum of electronic and zero-point Energies
-1816.965350
Eh
Sum of electronic and thermal Energies
-1816.945155
Eh
Sum of electronic and thermal Enthalpies
-1816.944211
Eh
Sum of electronic and thermal Free Energies
-1817.016626
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.5494
24.4184
43.8261
47.4125
75.2592
82.8976
91.9961
116.1200
119.1019
158.9800
171.4580
175.6883
198.7742
202.4647
230.6193
260.9758
278.2027
300.2943
329.4083
347.4936
363.5767
399.9745
403.1627
412.8629
459.9007
497.8598
509.7418
517.0256
561.7223
625.4159
667.0608
680.8853
692.6167
733.5075
738.2279
744.9555
771.6063
780.3884
805.2583
833.9581
854.7741
874.2413
879.5285
881.5885
901.2582
904.7262
927.9041
944.0323
962.0624
983.9603
998.7859
1010.2001
1023.1315
1039.4213
1047.3472
1053.1834
1087.2027
1089.4690
1119.9814
1133.1093
1143.8086
1146.8227
1165.1749
1173.2576
1190.7084
1231.5209
1236.1806
1250.9075
1269.2352
1285.2185
1288.7605
1292.0870
1308.1589
1331.0511
1333.6568
1340.1944
1369.8766
1377.5225
1382.2582
1390.3489
1407.2751
1408.3474
1414.9930
1469.0841
1474.7948
1477.0093
1483.9561
1486.3657
1495.2456
1501.1359
1508.3615
1532.3383
1592.1139
1620.0391
3009.5401
3011.8425
3016.5919
3037.3507
3047.0891
3059.2763
3075.7910
3079.1054
3088.9367
3101.2637
3118.7202
3160.9328
3203.0351
3213.0130
3219.9051
3245.7148
3257.8728
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27179583
Eh
Energy
Value
Units
HF
-1817.2717958
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27179583
Eh
Energy
Value
Units
HF
-1817.2717958
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.34276928
Eh
Energy
Value
Units
HF
-1817.3427693
Eh
Report data
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