GENERAL INFO
Title:
propiconazole_RR_CONF104_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202425
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
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.26510796
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.26510796
Eh
Zero-point correction
0.306366
Eh
Thermal correction to Energy
0.326735
Eh
Thermal correction to Enthalpy
0.327679
Eh
Thermal correction to Gibbs Free Energy
0.254251
Eh
Sum of electronic and zero-point Energies
-1816.958742
Eh
Sum of electronic and thermal Energies
-1816.938373
Eh
Sum of electronic and thermal Enthalpies
-1816.937429
Eh
Sum of electronic and thermal Free Energies
-1817.010857
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.8391
24.7119
44.6740
50.4007
65.7220
74.4018
89.3969
106.3393
135.4025
141.1289
152.8637
170.7338
182.5711
201.4171
239.5981
251.6591
272.2326
295.7678
319.8061
343.5875
359.6606
392.7546
399.6097
420.6875
459.7204
495.2743
504.1576
531.2230
577.8265
637.8239
656.5140
671.5228
677.2579
688.7784
714.5990
743.7689
759.6242
792.1314
821.2161
842.4589
864.6057
884.0252
885.2878
885.5216
905.3356
908.2750
909.1529
919.4845
976.4067
986.4312
995.2538
1019.3302
1026.1588
1036.4656
1055.2154
1061.7848
1073.7291
1102.1346
1115.8223
1124.1709
1151.0930
1162.0808
1169.8362
1179.7507
1209.3154
1230.9973
1239.0732
1243.5622
1269.7332
1286.1377
1287.6348
1301.4825
1307.5606
1325.6771
1333.7796
1352.4357
1367.6113
1388.6641
1394.0430
1403.7751
1404.6348
1408.1599
1424.1618
1460.9056
1468.4856
1479.7508
1480.0917
1481.8396
1491.8261
1494.9574
1498.2219
1537.9679
1591.5472
1618.6928
3012.3311
3015.7393
3021.3796
3023.6619
3032.7699
3037.6634
3066.4086
3078.5332
3082.2555
3114.6346
3142.8372
3171.7469
3204.5958
3216.5799
3218.3500
3261.6327
3274.1547
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.26510796
Eh
Energy
Value
Units
HF
-1817.265108
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.26510796
Eh
Energy
Value
Units
HF
-1817.265108
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.33568118
Eh
Energy
Value
Units
HF
-1817.3356812
Eh
Report data
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