GENERAL INFO
Title:
mefentrifluconazole_CONF55_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/203016
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:
-1769.82378741
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.82378741
Eh
Zero-point correction
0.308807
Eh
Thermal correction to Energy
0.331911
Eh
Thermal correction to Enthalpy
0.332856
Eh
Thermal correction to Gibbs Free Energy
0.252515
Eh
Sum of electronic and zero-point Energies
-1769.514980
Eh
Sum of electronic and thermal Energies
-1769.491876
Eh
Sum of electronic and thermal Enthalpies
-1769.490932
Eh
Sum of electronic and thermal Free Energies
-1769.571273
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.0975
16.4976
19.6646
29.8911
46.1348
63.1753
93.2160
97.6009
106.1461
132.1713
168.9010
175.8897
179.5818
209.1925
225.3718
250.9794
262.6589
271.8355
297.6571
313.1474
335.7921
349.5602
356.9349
367.1262
392.7029
419.2047
425.0237
434.4842
465.3535
481.3508
504.6515
508.6688
525.5234
570.4519
580.3970
585.7024
603.4607
630.1376
640.5078
659.5889
671.4655
685.1011
688.9183
707.8975
723.7446
745.1760
757.5651
777.8690
817.7011
829.4481
844.0636
868.9278
870.3852
885.8778
905.2912
917.4514
934.1193
951.7012
953.4732
956.8709
974.2486
995.5995
1002.5384
1022.9410
1035.6498
1040.9669
1069.8495
1077.1420
1091.4510
1095.0365
1126.0176
1135.4012
1146.0209
1151.1624
1170.5214
1189.7848
1198.6408
1217.8397
1231.0848
1244.8941
1250.3777
1272.5832
1295.5301
1313.1966
1321.0378
1325.9894
1331.3445
1335.0800
1368.7086
1383.1126
1417.1597
1420.9512
1428.4128
1438.7510
1478.1681
1485.5639
1491.3939
1496.4014
1510.2716
1532.2565
1532.7703
1611.6896
1618.9322
1630.0769
1647.7395
3040.3163
3089.6669
3111.7962
3125.5313
3156.1145
3191.0416
3192.6064
3193.3461
3204.5445
3205.9797
3207.6520
3223.9814
3250.8114
3262.3831
3640.0924
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.82378741
Eh
Energy
Value
Units
HF
-1769.8237874
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.82378741
Eh
Energy
Value
Units
HF
-1769.8237874
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.91672347
Eh
Energy
Value
Units
HF
-1769.9167235
Eh
Report data
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