GENERAL INFO
Title:
propiconazole_RR_CONF142_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202399
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:
-1817.26396328
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.26396328
Eh
Zero-point correction
0.306806
Eh
Thermal correction to Energy
0.327062
Eh
Thermal correction to Enthalpy
0.328006
Eh
Thermal correction to Gibbs Free Energy
0.254786
Eh
Sum of electronic and zero-point Energies
-1816.957157
Eh
Sum of electronic and thermal Energies
-1816.936901
Eh
Sum of electronic and thermal Enthalpies
-1816.935957
Eh
Sum of electronic and thermal Free Energies
-1817.009178
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.0147
20.6746
40.9745
46.3274
58.4641
61.8773
86.5997
119.4084
129.6386
149.2325
169.8691
171.3125
181.2448
204.1403
236.2484
260.8192
291.3385
300.0977
338.7108
345.7539
374.6565
392.2584
402.2502
438.1325
463.3136
492.3896
508.4642
528.2627
574.1737
642.7543
669.2347
676.5378
687.6737
700.2355
714.0817
744.4942
777.1676
791.0937
822.2696
840.2130
855.3175
865.0582
883.0074
887.2494
896.6202
903.0529
906.2098
916.5302
985.1715
990.0449
996.3812
1018.8503
1024.5909
1036.4245
1049.5436
1072.6095
1082.7774
1091.6331
1115.9228
1124.0894
1134.0555
1154.8015
1166.3544
1206.5521
1212.4393
1225.5683
1236.5903
1244.2124
1265.6342
1283.8747
1287.2604
1296.6759
1306.6817
1328.5738
1338.1993
1361.0480
1374.3912
1383.1440
1393.0905
1403.1504
1405.9372
1408.5387
1417.8446
1456.3272
1463.2074
1473.7603
1484.6601
1485.8237
1491.1861
1492.5035
1512.4585
1537.2668
1591.6288
1617.9593
3011.6213
3016.4179
3025.5045
3046.2455
3053.3645
3059.6083
3078.8067
3083.0368
3091.9425
3109.8734
3126.0741
3179.9401
3205.4157
3212.4901
3217.7966
3261.9770
3277.2086
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.26396328
Eh
Energy
Value
Units
HF
-1817.2639633
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.26396328
Eh
Energy
Value
Units
HF
-1817.2639633
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.33439485
Eh
Energy
Value
Units
HF
-1817.3343949
Eh
Report data
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