GENERAL INFO

Title: CO2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33644
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: CO2
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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -188.659426383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.7784 -16.8924 -14.7831 -2.5138 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -188.659426383 Eh
Zero-point correction 0.011710 Eh
Thermal correction to Energy 0.014326 Eh
Thermal correction to Enthalpy 0.015270 Eh
Thermal correction to Gibbs Free Energy -0.009635 Eh
Sum of electronic and zero-point Energies -188.647716 Eh
Sum of electronic and thermal Energies -188.645101 Eh
Sum of electronic and thermal Enthalpies -188.644156 Eh
Sum of electronic and thermal Free Energies -188.669062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.7784 -16.8924 -14.7831 -2.5138 0.0001 0.0001

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