GENERAL INFO
Title:
mefentrifluconazole_CONF65_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/203014
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:
-1769.82053099
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.82053099
Eh
Zero-point correction
0.308185
Eh
Thermal correction to Energy
0.331547
Eh
Thermal correction to Enthalpy
0.332491
Eh
Thermal correction to Gibbs Free Energy
0.251337
Eh
Sum of electronic and zero-point Energies
-1769.512346
Eh
Sum of electronic and thermal Energies
-1769.488984
Eh
Sum of electronic and thermal Enthalpies
-1769.488040
Eh
Sum of electronic and thermal Free Energies
-1769.569194
Eh
IR spectrum
Selected frequency:
.... select ....
Base
6.2578
16.7738
27.0309
30.6551
43.8048
64.3470
87.0311
94.1228
108.1879
128.3815
145.2828
178.0351
183.8028
201.4809
223.9894
254.0625
279.5202
296.8848
301.7591
315.6953
328.2392
338.5260
348.6689
357.5450
378.6677
388.2939
412.4322
425.3379
438.4352
447.4715
472.4544
503.8040
513.5314
523.1884
567.6432
572.4418
582.3355
631.3178
640.0995
660.0970
663.5328
687.2900
690.3496
700.4175
728.2475
746.1277
759.6458
777.8544
824.5823
830.5114
847.2071
861.2538
878.9544
885.8700
903.2546
908.5790
929.9570
936.1279
947.3692
961.1970
971.9668
980.4050
985.7786
1025.3566
1029.4144
1039.0460
1072.1651
1082.0648
1090.5317
1104.2632
1116.7445
1130.4608
1142.7122
1157.3324
1164.9105
1189.3539
1192.5695
1209.3479
1219.7148
1228.5386
1244.9417
1271.8401
1285.7925
1310.5350
1317.5758
1319.8817
1326.3750
1327.6504
1360.5395
1390.3831
1393.6277
1421.2826
1428.1605
1439.0703
1472.8243
1483.2226
1491.5841
1508.5712
1510.5074
1529.1952
1531.4638
1611.4950
1619.5345
1630.1024
1646.3478
3039.5448
3086.8313
3105.3767
3139.0300
3173.5674
3191.3099
3193.6456
3195.9303
3205.5532
3206.6983
3224.6577
3228.4749
3246.7822
3259.8672
3789.1083
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.82053099
Eh
Energy
Value
Units
HF
-1769.820531
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.82053099
Eh
Energy
Value
Units
HF
-1769.820531
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.91340399
Eh
Energy
Value
Units
HF
-1769.913404
Eh
Report data
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