GENERAL INFO

Title: /HFIP_mechanism I10
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103253
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C3H2F6O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 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: -789.225641705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 2.0947 -3.1875 3.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5474 -49.4731 -50.7299 -0.0008 0.0002 -4.9326

JOB |

Energies

Energy Value Units
SCF Done: -789.225641705 Eh
Zero-point correction 0.061621 Eh
Thermal correction to Energy 0.070330 Eh
Thermal correction to Enthalpy 0.071274 Eh
Thermal correction to Gibbs Free Energy 0.026502 Eh
Sum of electronic and zero-point Energies -789.164020 Eh
Sum of electronic and thermal Energies -789.155312 Eh
Sum of electronic and thermal Enthalpies -789.154368 Eh
Sum of electronic and thermal Free Energies -789.199139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 2.0947 -3.1875 3.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5474 -49.4731 -50.7299 -0.0008 0.0002 -4.9326

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