GENERAL INFO
Title:
fenbuconazole_CONF29_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/204215
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:
-1413.78411710
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1413.78411710
Eh
Zero-point correction
0.324065
Eh
Thermal correction to Energy
0.344701
Eh
Thermal correction to Enthalpy
0.345645
Eh
Thermal correction to Gibbs Free Energy
0.270956
Eh
Sum of electronic and zero-point Energies
-1413.460052
Eh
Sum of electronic and thermal Energies
-1413.439416
Eh
Sum of electronic and thermal Enthalpies
-1413.438472
Eh
Sum of electronic and thermal Free Energies
-1413.513161
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.2524
29.5615
33.9350
37.1062
42.6832
60.8254
77.5843
96.8964
107.6927
122.2520
146.0583
175.8381
195.5636
245.5264
257.0050
265.9767
284.4876
345.6230
384.1435
387.7630
402.8005
411.6266
418.9359
422.1651
427.4783
473.9223
520.0731
534.5924
592.3180
631.2489
637.0015
644.7700
659.8363
676.3322
691.0745
708.5946
720.1335
748.5844
760.4804
781.6655
790.8974
826.6419
838.8025
852.5583
855.2045
877.1739
884.7977
908.7522
924.8410
947.9275
954.4744
967.9288
988.4532
993.0989
999.1495
1013.7157
1016.4650
1027.1006
1035.2905
1052.4946
1067.8574
1084.5723
1092.0778
1093.3539
1128.1866
1140.9922
1144.3618
1176.9197
1183.3696
1205.9565
1216.7730
1224.3305
1228.4714
1234.3503
1237.3774
1290.3701
1319.5479
1320.5643
1330.4091
1336.7653
1343.4350
1360.7445
1366.9654
1385.1284
1401.1998
1407.7292
1435.8657
1468.5672
1472.8962
1482.5369
1497.4970
1500.4501
1516.9878
1525.3080
1533.8825
1612.8491
1620.7773
1629.4576
1638.3189
2336.3647
3046.3503
3057.4042
3088.8769
3101.5737
3116.9377
3154.7995
3163.4173
3167.0034
3170.4491
3171.4125
3179.6451
3190.0153
3196.6007
3197.8347
3209.1786
3248.9180
3260.8013
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1413.78411710
Eh
Energy
Value
Units
HF
-1413.7841171
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1413.78411710
Eh
Energy
Value
Units
HF
-1413.7841171
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1413.85330760
Eh
Energy
Value
Units
HF
-1413.8533076
Eh
Report data
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