GENERAL INFO

Title: CO_2CH3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446152
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C3H6O
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: -193.240680252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9023 2.5703 1.3032 3.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5614 -33.8096 -19.8176 16.7716 3.8133 1.8828

JOB |

Energies

Energy Value Units
SCF Done: -193.240680252 Eh
Zero-point correction 0.083393 Eh
Thermal correction to Energy 0.088756 Eh
Thermal correction to Enthalpy 0.089700 Eh
Thermal correction to Gibbs Free Energy 0.055143 Eh
Sum of electronic and zero-point Energies -193.157288 Eh
Sum of electronic and thermal Energies -193.151924 Eh
Sum of electronic and thermal Enthalpies -193.150980 Eh
Sum of electronic and thermal Free Energies -193.185537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9023 2.5703 1.3032 3.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5614 -33.8096 -19.8176 16.7716 3.8133 1.8828

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