GENERAL INFO
Title:
tebuconazole_CONF22_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201783
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:
-1322.95680343
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1322.95680343
Eh
Zero-point correction
0.361581
Eh
Thermal correction to Energy
0.381941
Eh
Thermal correction to Enthalpy
0.382885
Eh
Thermal correction to Gibbs Free Energy
0.311597
Eh
Sum of electronic and zero-point Energies
-1322.595223
Eh
Sum of electronic and thermal Energies
-1322.574862
Eh
Sum of electronic and thermal Enthalpies
-1322.573918
Eh
Sum of electronic and thermal Free Energies
-1322.645206
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.1776
27.6614
51.4486
61.6172
67.3090
74.7364
90.3988
121.7049
157.3373
190.2923
222.5889
228.0523
263.1137
265.7924
278.7923
290.3880
305.7597
331.9696
339.5174
353.6516
371.5127
377.0192
381.5796
406.0068
415.2192
428.3680
436.7997
454.1333
494.7465
519.4524
544.3382
566.8405
624.4022
645.3367
662.9617
690.2952
711.4488
723.3461
754.6304
789.8442
819.2047
832.4383
836.9875
883.3261
892.9110
907.0945
914.2291
940.1903
943.6085
945.8952
957.7794
966.2637
974.0732
979.8424
985.7108
1025.2671
1027.7970
1032.5751
1037.9798
1065.5871
1093.1504
1101.8158
1127.6776
1140.0936
1149.9560
1206.5685
1207.6982
1217.0976
1221.9823
1230.0595
1239.4263
1247.9663
1251.2770
1288.8579
1295.8600
1320.1880
1333.4266
1337.7415
1356.3359
1372.4097
1381.2598
1388.9746
1403.4998
1407.8066
1420.1285
1432.7602
1438.8226
1478.7713
1482.2945
1483.8966
1484.7848
1486.5403
1490.2661
1499.5830
1505.4276
1508.9347
1515.1264
1518.2604
1532.8466
1613.2314
1629.5901
3024.9277
3025.4153
3028.0927
3035.6439
3050.1323
3081.2414
3084.0810
3091.1662
3097.8282
3100.9963
3101.7647
3104.7398
3114.1342
3118.1962
3159.5041
3167.4966
3169.3365
3195.3386
3196.5374
3249.6316
3260.0570
3705.6152
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1322.95680343
Eh
Energy
Value
Units
HF
-1322.9568034
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1322.95680343
Eh
Energy
Value
Units
HF
-1322.9568034
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1323.01733056
Eh
Energy
Value
Units
HF
-1323.0173306
Eh
Report data
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