GENERAL INFO

Title: CO_2CF3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446150
Program: Gaussian 16 EM64L-G16RevB.01
Author: Jesus, Jover
Formula: C3F6O
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: -788.899084621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2025 0.2680 0.1485 0.3673

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9658 -55.4342 -53.1533 2.6864 0.0644 -1.2721

JOB |

Energies

Energy Value Units
SCF Done: -788.899084621 Eh
Zero-point correction 0.037775 Eh
Thermal correction to Energy 0.046656 Eh
Thermal correction to Enthalpy 0.047600 Eh
Thermal correction to Gibbs Free Energy 0.002216 Eh
Sum of electronic and zero-point Energies -788.861309 Eh
Sum of electronic and thermal Energies -788.852429 Eh
Sum of electronic and thermal Enthalpies -788.851485 Eh
Sum of electronic and thermal Free Energies -788.896868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2025 0.2680 0.1485 0.3673

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9658 -55.4342 -53.1533 2.6864 0.0644 -1.2721

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