GENERAL INFO
Title:
mefentrifluconazole_CONF92_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/203009
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C18H15ClF3N3O2
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:
-1769.82164857
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.82164857
Eh
Zero-point correction
0.308474
Eh
Thermal correction to Energy
0.331642
Eh
Thermal correction to Enthalpy
0.332586
Eh
Thermal correction to Gibbs Free Energy
0.252691
Eh
Sum of electronic and zero-point Energies
-1769.513175
Eh
Sum of electronic and thermal Energies
-1769.490006
Eh
Sum of electronic and thermal Enthalpies
-1769.489062
Eh
Sum of electronic and thermal Free Energies
-1769.568957
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.3174
20.3073
39.3303
39.6575
48.6957
58.2437
78.3428
97.3638
111.7661
128.7308
134.6005
162.7081
187.0307
205.9673
235.6811
265.4914
286.1621
299.5810
305.4308
315.4424
324.0589
338.9319
351.8609
373.3303
394.5230
416.4853
425.9849
434.1324
453.6878
460.0716
465.0820
505.4779
516.8391
519.4711
563.2780
571.6656
612.4747
636.2266
641.4988
659.1835
661.3478
687.3479
689.2040
713.2311
731.1768
745.0486
755.3095
784.8504
822.1615
829.5670
849.2648
862.6106
875.2482
882.7423
904.6189
910.7235
919.7133
936.3839
955.2326
960.2716
968.4125
978.6917
988.6641
1026.2816
1030.5667
1032.8847
1068.7349
1084.2648
1090.4518
1111.5607
1115.0390
1130.2361
1149.1849
1155.8522
1171.1578
1189.1201
1206.3792
1222.2232
1224.6320
1232.7207
1246.8912
1269.2565
1292.6072
1311.1593
1319.5662
1322.9899
1326.8283
1337.2910
1373.0899
1379.6902
1408.4540
1416.9391
1428.0554
1439.4054
1480.2257
1484.9074
1491.1952
1499.4054
1511.0337
1527.8205
1532.4857
1610.7675
1620.0001
1629.2253
1645.8735
3043.9830
3105.7079
3113.8416
3122.1940
3164.4513
3191.9422
3193.5856
3193.9309
3205.6508
3207.1774
3218.6858
3228.5429
3249.9017
3263.9673
3648.3024
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.82164857
Eh
Energy
Value
Units
HF
-1769.8216486
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.82164857
Eh
Energy
Value
Units
HF
-1769.8216486
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.91445288
Eh
Energy
Value
Units
HF
-1769.9144529
Eh
Report data
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