GENERAL INFO
Title:
mefentrifluconazole_CONF69_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/203013
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:
-1769.82053680
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.82053680
Eh
Zero-point correction
0.308319
Eh
Thermal correction to Energy
0.331665
Eh
Thermal correction to Enthalpy
0.332609
Eh
Thermal correction to Gibbs Free Energy
0.251398
Eh
Sum of electronic and zero-point Energies
-1769.512218
Eh
Sum of electronic and thermal Energies
-1769.488872
Eh
Sum of electronic and thermal Enthalpies
-1769.487927
Eh
Sum of electronic and thermal Free Energies
-1769.569139
Eh
IR spectrum
Selected frequency:
.... select ....
Base
4.3681
26.0066
30.4615
32.1500
40.7430
55.5389
86.9581
95.1427
119.0873
135.6665
140.4616
159.2042
187.0539
200.6649
242.8635
253.6722
268.8209
279.3548
301.5047
308.2561
319.5224
339.5476
347.6073
362.5934
381.3607
393.8886
415.0725
427.6341
433.7969
464.0747
472.3180
494.3501
520.7345
524.1619
564.6707
582.2722
604.3541
628.2672
639.5731
659.1021
661.7747
685.3807
690.1960
700.1150
729.5358
751.3738
762.2329
778.4945
820.7143
826.1937
850.4787
861.6765
878.5584
883.2448
902.8381
905.7140
931.4574
938.4725
947.2152
963.3787
975.0729
981.7929
987.9406
1025.7964
1029.2089
1038.7513
1070.5682
1083.4869
1088.9674
1104.3895
1122.1243
1127.3591
1141.9296
1160.6323
1167.3447
1187.2822
1206.6300
1209.3206
1223.9044
1227.4663
1241.5394
1275.0533
1286.9020
1311.3285
1316.9175
1318.6278
1326.6578
1328.5069
1364.5179
1389.0469
1397.6907
1421.8477
1427.5704
1443.0016
1470.0283
1482.3731
1488.1214
1509.6013
1517.4134
1530.8284
1532.0911
1607.8156
1621.3937
1623.7798
1652.4054
3036.4507
3089.8043
3103.1388
3138.0623
3170.4712
3191.2883
3193.5804
3201.8210
3205.4426
3206.7570
3221.1829
3226.9727
3246.8334
3258.0238
3789.4088
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.82053680
Eh
Energy
Value
Units
HF
-1769.8205368
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.82053680
Eh
Energy
Value
Units
HF
-1769.8205368
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.91341416
Eh
Energy
Value
Units
HF
-1769.9134142
Eh
Report data
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