GENERAL INFO
Title:
propiconazole_RR_CONF138_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202403
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:
-1817.26414987
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.26414987
Eh
Zero-point correction
0.306939
Eh
Thermal correction to Energy
0.326941
Eh
Thermal correction to Enthalpy
0.327886
Eh
Thermal correction to Gibbs Free Energy
0.256700
Eh
Sum of electronic and zero-point Energies
-1816.957211
Eh
Sum of electronic and thermal Energies
-1816.937209
Eh
Sum of electronic and thermal Enthalpies
-1816.936264
Eh
Sum of electronic and thermal Free Energies
-1817.007450
Eh
IR spectrum
Selected frequency:
.... select ....
Base
33.3785
35.0235
42.6976
57.2993
74.2330
83.7874
106.1749
117.4141
134.1311
155.4958
168.3839
171.9785
203.1518
209.0631
249.3397
251.5467
279.4128
312.8440
326.6544
353.8116
372.7019
400.5219
402.8966
450.1437
464.0469
487.6317
503.5030
517.8072
574.0443
634.0830
669.1821
678.1492
689.4371
713.0361
735.0693
747.6467
765.4801
792.9787
808.4258
841.7509
849.9739
875.1922
881.5848
885.8845
891.8791
907.4931
915.6966
930.6716
961.9800
979.0285
989.4277
1003.6940
1019.3603
1034.7051
1053.2911
1058.6195
1074.4154
1083.4944
1116.1265
1125.9151
1130.7699
1145.6803
1158.5421
1172.1060
1205.0333
1229.8536
1236.8669
1249.6406
1263.3853
1284.2151
1286.9744
1292.4886
1307.2768
1323.9575
1334.9855
1356.2987
1375.8115
1381.7174
1390.5319
1398.3030
1406.7297
1407.9171
1416.9837
1457.9145
1466.0858
1472.3949
1481.3390
1486.2109
1492.4004
1493.8323
1524.9863
1537.2919
1591.5595
1619.5624
3015.7879
3017.1971
3027.1703
3054.2183
3054.5043
3061.6226
3079.4225
3082.2239
3103.5358
3104.9221
3125.4260
3170.6133
3209.9988
3214.7377
3235.0475
3262.0186
3279.9029
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.26414987
Eh
Energy
Value
Units
HF
-1817.2641499
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.26414987
Eh
Energy
Value
Units
HF
-1817.2641499
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.33470255
Eh
Energy
Value
Units
HF
-1817.3347026
Eh
Report data
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