GENERAL INFO

Title: /side_reactions ts_ketone_formation
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103266
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C3H2F6O2
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 298.150 K
Pressure 1.00000 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 DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -864.321753430 Eh
Zero-point correction 0.060284 Eh
Thermal correction to Energy 0.070279 Eh
Thermal correction to Enthalpy 0.071223 Eh
Thermal correction to Gibbs Free Energy 0.023912 Eh
Sum of electronic and zero-point Energies -864.261469 Eh
Sum of electronic and thermal Energies -864.251474 Eh
Sum of electronic and thermal Enthalpies -864.250530 Eh
Sum of electronic and thermal Free Energies -864.297842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6943 2.2443 -3.4019 4.4137

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2799 -53.8976 -60.7636 2.9732 -2.5245 -5.7995

JOB |

Energies

Energy Value Units
SCF Done: -864.321753430 Eh
Zero-point correction 0.060284 Eh
Thermal correction to Energy 0.070279 Eh
Thermal correction to Enthalpy 0.071223 Eh
Thermal correction to Gibbs Free Energy 0.023912 Eh
Sum of electronic and zero-point Energies -864.261469 Eh
Sum of electronic and thermal Energies -864.251474 Eh
Sum of electronic and thermal Enthalpies -864.250530 Eh
Sum of electronic and thermal Free Energies -864.297842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6943 2.2443 -3.4019 4.4137

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2799 -53.8976 -60.7636 2.9732 -2.5245 -5.7995

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