GENERAL INFO
Title:
propiconazole_RR_CONF111_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202420
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:
-1817.26383753
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.26383753
Eh
Zero-point correction
0.306823
Eh
Thermal correction to Energy
0.326915
Eh
Thermal correction to Enthalpy
0.327859
Eh
Thermal correction to Gibbs Free Energy
0.256334
Eh
Sum of electronic and zero-point Energies
-1816.957014
Eh
Sum of electronic and thermal Energies
-1816.936923
Eh
Sum of electronic and thermal Enthalpies
-1816.935979
Eh
Sum of electronic and thermal Free Energies
-1817.007503
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.2921
31.1855
41.9915
59.0457
78.4226
93.6976
101.7216
118.4780
132.6330
156.1860
167.9222
176.1006
189.7927
212.0779
229.4583
259.4720
281.0646
310.5395
328.5513
351.5144
356.8932
391.3933
404.1573
407.2241
462.6753
483.7791
511.2974
531.3463
564.9040
627.8260
662.9157
680.8989
688.1838
701.4468
735.4028
747.1288
754.3158
767.3969
813.3834
832.9906
841.4308
886.9578
890.5092
892.8135
907.1571
910.0876
910.5321
939.8739
983.3952
989.8811
1008.2051
1018.5864
1030.7088
1040.5428
1049.7343
1076.5431
1084.5192
1090.5256
1116.9321
1127.7038
1137.9675
1167.4568
1168.4830
1177.8623
1203.9339
1238.8661
1242.2113
1255.6832
1271.0383
1286.6849
1290.0693
1292.2284
1305.9162
1328.7047
1335.4079
1351.5432
1371.0222
1387.0677
1387.4681
1396.0435
1402.6874
1406.5450
1419.5089
1459.0733
1466.0858
1478.2087
1480.0812
1480.7269
1493.9403
1496.2686
1510.1156
1539.8325
1589.9882
1618.1224
3011.2464
3014.2698
3016.1933
3039.5287
3046.3400
3058.6950
3068.4341
3078.4902
3080.4332
3100.5483
3135.5467
3163.3194
3202.8110
3214.5058
3215.5523
3262.6889
3269.1240
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.26383753
Eh
Energy
Value
Units
HF
-1817.2638375
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.26383753
Eh
Energy
Value
Units
HF
-1817.2638375
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.33423096
Eh
Energy
Value
Units
HF
-1817.334231
Eh
Report data
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