GENERAL INFO

Title: /HFIP_mechanism ts_HFIP_regeneration
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103261
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C14H14F6NO2
Calculation type: Geometry optimization TS
Method(s): UB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 3

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: -1345.01529455 Eh
Zero-point correction 0.264944 Eh
Thermal correction to Energy 0.286453 Eh
Thermal correction to Enthalpy 0.287397 Eh
Thermal correction to Gibbs Free Energy 0.211992 Eh
Sum of electronic and zero-point Energies -1344.750351 Eh
Sum of electronic and thermal Energies -1344.728842 Eh
Sum of electronic and thermal Enthalpies -1344.727897 Eh
Sum of electronic and thermal Free Energies -1344.803303 Eh

Spin

S^2

S**2 before annihilation = 2.0163

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8063 5.1245 2.9428 13.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5994 -113.3065 -121.1678 12.1630 8.9793 2.2271

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