GENERAL INFO

Title: /HFIP_mechanism ²R3a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103243
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C3HF6O
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 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: -788.545900029 Eh

Spin

S^2

S**2 before annihilation = 0.7531

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0148 -0.1138 -2.0713 2.0745

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7007 -56.0256 -49.4474 0.0558 -0.0009 -1.4158

JOB |

Energies

Energy Value Units
SCF Done: -788.545900029 Eh
Zero-point correction 0.048654 Eh
Thermal correction to Energy 0.057460 Eh
Thermal correction to Enthalpy 0.058404 Eh
Thermal correction to Gibbs Free Energy 0.012702 Eh
Sum of electronic and zero-point Energies -788.497246 Eh
Sum of electronic and thermal Energies -788.488440 Eh
Sum of electronic and thermal Enthalpies -788.487496 Eh
Sum of electronic and thermal Free Energies -788.533198 Eh

Spin

S^2

S**2 before annihilation = 0.7531

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0148 -0.1138 -2.0713 2.0745

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7007 -56.0256 -49.4474 0.0558 -0.0009 -1.4158

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