GENERAL INFO
Title:
fenbuconazole_CONF59_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/204206
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C19H17ClN4
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:
-1413.78469872
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1413.78469872
Eh
Zero-point correction
0.323930
Eh
Thermal correction to Energy
0.344568
Eh
Thermal correction to Enthalpy
0.345512
Eh
Thermal correction to Gibbs Free Energy
0.270698
Eh
Sum of electronic and zero-point Energies
-1413.460769
Eh
Sum of electronic and thermal Energies
-1413.440131
Eh
Sum of electronic and thermal Enthalpies
-1413.439187
Eh
Sum of electronic and thermal Free Energies
-1413.514000
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.7818
27.3796
29.5415
34.0731
47.7084
73.1125
79.2740
86.0396
105.4887
128.5821
152.1640
158.4163
201.8206
247.7970
255.6863
274.4336
277.1860
356.5089
378.3071
388.2035
392.2881
416.0238
418.6352
421.9218
437.7734
457.8678
517.6025
536.7749
604.2985
624.8097
635.0816
644.8633
659.6263
677.0970
691.9557
712.4944
716.0747
747.6368
760.8037
774.6765
791.5189
825.4159
839.8477
851.0373
860.7888
880.2593
896.2213
907.1557
936.8814
947.0778
967.5926
971.1583
988.5729
997.7696
998.3431
1016.1671
1016.6090
1026.1002
1026.6944
1047.4544
1066.7463
1074.3074
1084.9926
1091.9287
1122.5795
1140.3319
1143.2352
1176.0766
1184.1186
1205.6014
1217.4625
1219.5080
1228.2671
1229.8469
1251.8775
1290.5585
1317.3209
1322.4712
1323.2714
1332.2505
1347.4034
1356.0519
1365.1525
1386.8279
1395.0450
1401.9395
1434.9492
1472.7715
1474.5452
1483.1991
1487.5082
1503.2257
1517.2097
1526.3133
1534.0337
1612.5011
1620.6274
1629.7949
1639.3902
2338.0451
3040.4171
3054.8802
3084.1545
3087.2120
3120.1041
3145.4832
3165.6257
3166.9199
3167.3917
3173.3904
3181.6520
3190.2038
3196.1132
3197.5669
3200.9161
3247.3132
3260.6107
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1413.78469872
Eh
Energy
Value
Units
HF
-1413.7846987
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1413.78469872
Eh
Energy
Value
Units
HF
-1413.7846987
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1413.85395541
Eh
Energy
Value
Units
HF
-1413.8539554
Eh
Report data
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