GENERAL INFO

Title: /side_reactions ts_rad_HFIP_change
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103264
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C3HF6O
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

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: -788.493143114 Eh
Zero-point correction 0.043893 Eh
Thermal correction to Energy 0.052872 Eh
Thermal correction to Enthalpy 0.053816 Eh
Thermal correction to Gibbs Free Energy 0.007555 Eh
Sum of electronic and zero-point Energies -788.449250 Eh
Sum of electronic and thermal Energies -788.440271 Eh
Sum of electronic and thermal Enthalpies -788.439327 Eh
Sum of electronic and thermal Free Energies -788.485588 Eh

Spin

S^2

S**2 before annihilation = 0.7577

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0516 0.5515 -1.9353 2.0130

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7931 -55.1374 -50.4294 -0.1299 -0.0268 -2.8855

JOB |

Energies

Energy Value Units
SCF Done: -788.493143114 Eh
Zero-point correction 0.043893 Eh
Thermal correction to Energy 0.052872 Eh
Thermal correction to Enthalpy 0.053816 Eh
Thermal correction to Gibbs Free Energy 0.007555 Eh
Sum of electronic and zero-point Energies -788.449250 Eh
Sum of electronic and thermal Energies -788.440271 Eh
Sum of electronic and thermal Enthalpies -788.439327 Eh
Sum of electronic and thermal Free Energies -788.485588 Eh

Spin

S^2

S**2 before annihilation = 0.7577

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0516 0.5515 -1.9353 2.0130

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7931 -55.1374 -50.4294 -0.1299 -0.0268 -2.8855

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