GENERAL INFO
Title:
propiconazole_RR_CONF17_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202384
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:
-1817.26564165
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.26564165
Eh
Zero-point correction
0.306530
Eh
Thermal correction to Energy
0.326740
Eh
Thermal correction to Enthalpy
0.327684
Eh
Thermal correction to Gibbs Free Energy
0.255455
Eh
Sum of electronic and zero-point Energies
-1816.959112
Eh
Sum of electronic and thermal Energies
-1816.938902
Eh
Sum of electronic and thermal Enthalpies
-1816.937958
Eh
Sum of electronic and thermal Free Energies
-1817.010186
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.1662
31.8696
44.4175
50.3145
66.9229
77.2378
89.7467
100.2479
128.9524
152.7786
167.5361
174.8075
203.9465
207.0521
240.4496
258.2839
266.0222
299.7830
326.6269
355.7573
375.0284
385.8968
400.9319
412.3227
461.3649
494.1410
511.4497
519.4565
572.8658
638.0519
669.4105
676.4023
688.8287
714.8344
738.3467
746.6844
776.8479
791.7010
810.4715
838.3791
847.4881
881.4953
887.0917
889.7608
903.9105
905.3966
912.3496
927.1867
963.6061
977.3025
985.2630
999.5159
1020.6639
1032.7742
1051.9058
1058.9000
1070.7884
1086.5230
1116.2546
1125.1352
1133.8063
1155.6607
1164.3927
1182.6569
1201.5155
1226.6341
1237.5155
1243.5004
1267.8651
1285.4396
1287.4398
1287.8512
1307.1910
1327.0105
1329.6402
1340.5876
1371.2885
1380.2488
1392.7232
1397.4257
1403.2606
1406.6574
1411.2994
1459.9840
1469.6003
1479.6516
1480.5946
1481.0485
1492.5657
1496.8296
1513.1084
1537.7880
1591.1321
1618.9078
3011.8848
3014.3194
3021.0134
3047.8644
3049.1833
3062.0250
3077.9160
3080.6496
3095.8188
3113.1029
3123.7949
3171.0523
3205.3278
3216.6825
3222.3751
3261.6403
3279.8361
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.26564165
Eh
Energy
Value
Units
HF
-1817.2656416
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.26564165
Eh
Energy
Value
Units
HF
-1817.2656416
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.33617844
Eh
Energy
Value
Units
HF
-1817.3361784
Eh
Report data
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