GENERAL INFO

Title: CO_2CHF2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446151
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C3H2F4O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -590.331157287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5637 0.8782 1.6943 1.9899

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5360 -50.7834 -40.7898 5.0898 7.7190 -1.8517

JOB |

Energies

Energy Value Units
SCF Done: -590.331157287 Eh
Zero-point correction 0.054657 Eh
Thermal correction to Energy 0.062304 Eh
Thermal correction to Enthalpy 0.063249 Eh
Thermal correction to Gibbs Free Energy 0.020743 Eh
Sum of electronic and zero-point Energies -590.276500 Eh
Sum of electronic and thermal Energies -590.268853 Eh
Sum of electronic and thermal Enthalpies -590.267909 Eh
Sum of electronic and thermal Free Energies -590.310414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5637 0.8783 1.6943 1.9899

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5360 -50.7834 -40.7898 5.0899 7.7190 -1.8517

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