GENERAL INFO

Title: CO_2CH2F
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446153
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C3H4F2O
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: -391.775830517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1650 -0.2226 -0.1243 0.3037

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.4336 -37.0890 -36.5821 6.1074 1.9212 -2.8704

JOB |

Energies

Energy Value Units
SCF Done: -391.775830517 Eh
Zero-point correction 0.069920 Eh
Thermal correction to Energy 0.076212 Eh
Thermal correction to Enthalpy 0.077156 Eh
Thermal correction to Gibbs Free Energy 0.039140 Eh
Sum of electronic and zero-point Energies -391.705911 Eh
Sum of electronic and thermal Energies -391.699619 Eh
Sum of electronic and thermal Enthalpies -391.698675 Eh
Sum of electronic and thermal Free Energies -391.736691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1650 -0.2226 -0.1243 0.3037

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.4337 -37.0890 -36.5821 6.1074 1.9212 -2.8704

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