GENERAL INFO
Title:
propiconazole_RR_CONF31_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202473
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:
-1817.27178144
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27178144
Eh
Zero-point correction
0.306387
Eh
Thermal correction to Energy
0.326623
Eh
Thermal correction to Enthalpy
0.327567
Eh
Thermal correction to Gibbs Free Energy
0.254673
Eh
Sum of electronic and zero-point Energies
-1816.965395
Eh
Sum of electronic and thermal Energies
-1816.945159
Eh
Sum of electronic and thermal Enthalpies
-1816.944214
Eh
Sum of electronic and thermal Free Energies
-1817.017109
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.8024
22.1088
40.0611
43.9110
75.6207
83.3950
91.6856
116.2220
118.9912
157.6053
170.1694
174.5863
198.7389
201.4069
228.9476
260.0811
278.0447
301.4529
329.1587
346.8781
362.9587
399.5135
402.8980
412.6185
460.0702
497.6940
509.2304
517.5245
561.6857
625.4752
666.6749
680.6894
692.5080
733.2507
738.3722
744.4146
772.0116
780.4826
805.0833
834.1704
854.6012
873.8217
878.9732
881.5930
900.9209
904.6182
927.9773
944.1310
961.0709
984.2452
998.5299
1010.3633
1022.7359
1039.0414
1047.4983
1052.9689
1087.0881
1089.2401
1120.0066
1132.8509
1144.2385
1146.6711
1165.3592
1173.4394
1191.0547
1232.5653
1235.9152
1250.0549
1269.2609
1285.6184
1288.9678
1292.1703
1307.4904
1330.8286
1333.7403
1340.0749
1369.5884
1377.3533
1382.1249
1390.7124
1407.0872
1408.1803
1415.3322
1470.0881
1474.3867
1477.9491
1483.8155
1486.1067
1495.0911
1501.3497
1508.0097
1533.2956
1591.7035
1619.8095
3009.6309
3011.9130
3016.9053
3037.3242
3047.3184
3059.3417
3075.6928
3078.9611
3089.3501
3100.6233
3118.9776
3160.3493
3203.3952
3212.9271
3219.9726
3244.6399
3256.9530
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27178144
Eh
Energy
Value
Units
HF
-1817.2717814
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27178144
Eh
Energy
Value
Units
HF
-1817.2717814
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.34274494
Eh
Energy
Value
Units
HF
-1817.3427449
Eh
Report data
This HTML file