GENERAL INFO
Title:
tebuconazole_CONF160_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201797
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C16H22ClN3O
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
n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1322.95631131
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1322.95631131
Eh
Zero-point correction
0.361379
Eh
Thermal correction to Energy
0.381989
Eh
Thermal correction to Enthalpy
0.382934
Eh
Thermal correction to Gibbs Free Energy
0.310438
Eh
Sum of electronic and zero-point Energies
-1322.594933
Eh
Sum of electronic and thermal Energies
-1322.574322
Eh
Sum of electronic and thermal Enthalpies
-1322.573378
Eh
Sum of electronic and thermal Free Energies
-1322.645873
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.2669
23.8822
37.4774
52.3754
71.5456
88.3415
91.7204
123.0961
164.4259
173.1962
223.6392
230.8723
246.4032
250.8178
257.2046
277.8970
283.4822
307.4880
329.0795
340.2282
358.9920
378.5297
390.4753
406.0771
414.4574
415.0206
419.0520
439.5629
475.5963
532.8987
548.7293
559.9636
644.3855
644.5942
663.6324
691.7995
710.2669
742.2864
774.1758
785.5007
823.8956
826.4587
837.8921
857.9908
885.6227
892.4091
901.5236
936.8420
945.3709
947.8056
951.4621
966.7594
973.6107
987.1532
1002.9704
1026.2010
1029.8516
1039.7481
1044.4192
1082.5886
1086.7639
1091.1828
1124.2615
1140.3127
1147.4034
1194.1497
1205.0745
1217.1496
1227.7567
1231.3982
1236.0728
1241.7683
1248.3506
1284.9040
1308.1651
1319.3069
1325.6631
1335.7482
1352.7987
1359.0616
1373.7899
1397.8242
1409.1244
1414.3004
1421.0684
1433.6457
1441.2654
1468.9455
1475.9946
1481.3387
1482.5381
1489.9419
1495.6221
1498.2288
1502.6332
1507.5940
1516.3155
1520.3491
1533.1312
1611.4670
1628.2247
3022.3639
3030.3989
3036.4682
3050.7864
3067.2386
3077.8685
3088.3951
3092.0964
3093.6209
3097.4718
3106.9033
3108.1250
3122.8026
3125.4878
3142.8012
3164.8861
3168.9677
3195.2827
3196.4116
3245.4284
3260.8859
3804.5500
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1322.95631131
Eh
Energy
Value
Units
HF
-1322.9563113
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1322.95631131
Eh
Energy
Value
Units
HF
-1322.9563113
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1323.01671828
Eh
Energy
Value
Units
HF
-1323.0167183
Eh
Report data
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