GENERAL INFO
Title:
propiconazole_RR_CONF121_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202410
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:
-1817.26362223
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.26362223
Eh
Zero-point correction
0.306475
Eh
Thermal correction to Energy
0.326841
Eh
Thermal correction to Enthalpy
0.327785
Eh
Thermal correction to Gibbs Free Energy
0.254812
Eh
Sum of electronic and zero-point Energies
-1816.957147
Eh
Sum of electronic and thermal Energies
-1816.936781
Eh
Sum of electronic and thermal Enthalpies
-1816.935837
Eh
Sum of electronic and thermal Free Energies
-1817.008810
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.0601
31.6366
33.6551
51.4676
67.8755
78.6345
92.3830
94.9804
127.6204
143.4940
155.1999
167.9331
173.9739
201.6807
248.3753
254.8201
262.7525
295.8381
328.2024
331.2704
371.3952
384.4625
401.5498
436.2852
461.8398
462.7187
505.6439
517.2041
573.7797
642.3835
669.0466
678.2265
689.1794
715.5747
739.9449
746.1893
777.2915
792.2704
813.8583
839.1754
863.5144
877.4967
884.2537
886.5987
906.1604
910.2910
912.4339
922.6127
966.6649
982.3273
991.8802
1008.5219
1021.8298
1026.8458
1055.9103
1067.5165
1071.0727
1085.0085
1117.7185
1125.6923
1129.0692
1160.4963
1164.3471
1187.8012
1208.2825
1227.9951
1237.1375
1244.1977
1263.6923
1285.0832
1289.0401
1300.0418
1307.1302
1326.6333
1333.3829
1352.2388
1376.3887
1383.5870
1391.1055
1398.5037
1403.7903
1406.2578
1411.7000
1458.7624
1468.1278
1480.1993
1480.8730
1483.0503
1492.5412
1495.7202
1511.0893
1537.7832
1591.3805
1618.5705
3011.7942
3015.2618
3028.2226
3038.0780
3052.0065
3067.0654
3077.7981
3081.1798
3091.3967
3108.7721
3122.1419
3172.3097
3205.6194
3216.0157
3222.0046
3262.7532
3280.3652
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.26362223
Eh
Energy
Value
Units
HF
-1817.2636222
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.26362223
Eh
Energy
Value
Units
HF
-1817.2636222
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.33425203
Eh
Energy
Value
Units
HF
-1817.334252
Eh
Report data
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