GENERAL INFO

Title: co2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: CO2
Calculation type: Geometry optimization Minimum
Method(s): RB97D3 - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group D*H NOp 8

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Butanone
Eps= 18.246000
Eps(inf)= 1.901089

JOB |

Energies

Energy Value Units
SCF Done: -188.536756131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.4928 -14.4928 -19.0710 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -188.536756131 Eh
Zero-point correction 0.011255 Eh
Thermal correction to Energy 0.013928 Eh
Thermal correction to Enthalpy 0.014872 Eh
Thermal correction to Gibbs Free Energy -0.009473 Eh
Sum of electronic and zero-point Energies -188.525501 Eh
Sum of electronic and thermal Energies -188.522828 Eh
Sum of electronic and thermal Enthalpies -188.521884 Eh
Sum of electronic and thermal Free Energies -188.546230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.4928 -14.4928 -19.0710 0.0000 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License