GENERAL INFO

Title: /HFIP_mechanism ts_methanol_formation
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103267
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C4H5F6O2
Calculation type: Geometry optimization TS
Method(s): UB3LYP - 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 2

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: -904.191725982 Eh
Zero-point correction 0.096696 Eh
Thermal correction to Energy 0.109396 Eh
Thermal correction to Enthalpy 0.110341 Eh
Thermal correction to Gibbs Free Energy 0.054286 Eh
Sum of electronic and zero-point Energies -904.095030 Eh
Sum of electronic and thermal Energies -904.082330 Eh
Sum of electronic and thermal Enthalpies -904.081385 Eh
Sum of electronic and thermal Free Energies -904.137440 Eh

Spin

S^2

S**2 before annihilation = 0.7558

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8945 3.7586 1.2350 4.0561

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5741 -52.6734 -66.3937 -3.2972 -2.6135 -0.2851

JOB |

Energies

Energy Value Units
SCF Done: -904.191725982 Eh
Zero-point correction 0.096696 Eh
Thermal correction to Energy 0.109396 Eh
Thermal correction to Enthalpy 0.110341 Eh
Thermal correction to Gibbs Free Energy 0.054286 Eh
Sum of electronic and zero-point Energies -904.095030 Eh
Sum of electronic and thermal Energies -904.082330 Eh
Sum of electronic and thermal Enthalpies -904.081385 Eh
Sum of electronic and thermal Free Energies -904.137440 Eh

Spin

S^2

S**2 before annihilation = 0.7558

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8945 3.7586 1.2350 4.0561

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5741 -52.6734 -66.3937 -3.2972 -2.6135 -0.2851

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