GENERAL INFO
Title:
propiconazole_RR_CONF74_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202448
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:
-1817.27304510
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27304510
Eh
Zero-point correction
0.306243
Eh
Thermal correction to Energy
0.326640
Eh
Thermal correction to Enthalpy
0.327584
Eh
Thermal correction to Gibbs Free Energy
0.253936
Eh
Sum of electronic and zero-point Energies
-1816.966802
Eh
Sum of electronic and thermal Energies
-1816.946405
Eh
Sum of electronic and thermal Enthalpies
-1816.945461
Eh
Sum of electronic and thermal Free Energies
-1817.019109
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.9896
27.9206
42.4555
48.9615
57.2989
71.3057
82.2766
103.5126
110.7042
150.7964
161.7975
170.5344
196.8716
206.3229
245.8992
254.4956
259.0535
290.9931
333.3238
340.8751
374.0844
380.9484
401.1469
412.3993
460.0791
490.4979
500.3496
531.0502
573.9508
631.2835
657.7236
674.1104
678.7298
690.9246
715.8058
745.3910
757.9527
793.7179
816.8412
842.7961
857.1261
876.2899
886.5313
896.2791
902.5468
904.9482
915.1552
946.5470
978.6061
988.9042
1011.4411
1019.3150
1024.5043
1039.2514
1057.9189
1068.8821
1078.5424
1106.8907
1117.0341
1142.2006
1144.0051
1157.0140
1166.9410
1179.7779
1208.1244
1225.8704
1232.2284
1245.3290
1269.6195
1288.0927
1288.9158
1293.7753
1307.9466
1330.2638
1335.8475
1352.1785
1374.9777
1389.2710
1389.9248
1399.6309
1406.8032
1409.1023
1430.6212
1463.0365
1463.5212
1477.2691
1480.8170
1486.2192
1492.9729
1497.5503
1501.7902
1532.4606
1591.9789
1619.4366
3008.8326
3012.1651
3014.5178
3016.8429
3026.6887
3040.4688
3058.3230
3075.3394
3077.3759
3106.9835
3131.1000
3164.1522
3200.9801
3212.6432
3213.9412
3248.6280
3264.7899
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27304510
Eh
Energy
Value
Units
HF
-1817.2730451
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27304510
Eh
Energy
Value
Units
HF
-1817.2730451
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.34393247
Eh
Energy
Value
Units
HF
-1817.3439325
Eh
Report data
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