GENERAL INFO
Title:
propiconazole_RR_CONF119_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202413
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:
-1817.26550865
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.26550865
Eh
Zero-point correction
0.306320
Eh
Thermal correction to Energy
0.326624
Eh
Thermal correction to Enthalpy
0.327568
Eh
Thermal correction to Gibbs Free Energy
0.255149
Eh
Sum of electronic and zero-point Energies
-1816.959188
Eh
Sum of electronic and thermal Energies
-1816.938884
Eh
Sum of electronic and thermal Enthalpies
-1816.937940
Eh
Sum of electronic and thermal Free Energies
-1817.010360
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.5245
37.6741
47.0151
52.3866
67.5861
78.7385
89.2577
103.7750
106.3896
153.3440
162.5124
170.8911
197.5794
202.2119
246.1314
254.9915
260.0449
297.4495
330.4320
340.1895
373.6870
382.2824
400.8812
414.2608
458.5856
490.5232
502.9060
528.6723
574.0425
627.9896
657.4490
673.6726
677.4030
689.3043
714.8194
743.0813
755.5339
792.7950
814.7049
841.0567
857.2637
882.8703
886.7359
896.8538
902.4337
905.1915
912.6428
914.6232
976.8982
987.0216
1009.7190
1015.8806
1022.2674
1037.6703
1052.9953
1066.6487
1078.8507
1106.4629
1116.6929
1125.6472
1142.5091
1151.1913
1166.0787
1178.4206
1206.7443
1230.0742
1236.2519
1245.2739
1268.0619
1284.6690
1287.9904
1294.4086
1307.3050
1326.8316
1330.0513
1349.3547
1380.2130
1386.5208
1389.4248
1400.0753
1404.3348
1406.1236
1434.7396
1458.9497
1459.4393
1477.0488
1481.1330
1482.5759
1492.4341
1494.6309
1494.7048
1537.7522
1591.8450
1618.8790
3012.5157
3015.4935
3018.8587
3025.5564
3034.4704
3042.5164
3062.2854
3077.3242
3080.8232
3106.2619
3135.9034
3178.5519
3206.7973
3213.8612
3220.5776
3261.2119
3278.8915
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.26550865
Eh
Energy
Value
Units
HF
-1817.2655087
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.26550865
Eh
Energy
Value
Units
HF
-1817.2655087
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.33604654
Eh
Energy
Value
Units
HF
-1817.3360465
Eh
Report data
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