GENERAL INFO

Title: /mechanism_and_profile/other CO2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -188.578946073 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
-19.0096 -14.4240 -14.4240 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -188.578946073 Eh
Zero-point correction 0.011484 Eh
Thermal correction to Energy 0.014148 Eh
Thermal correction to Enthalpy 0.015092 Eh
Thermal correction to Gibbs Free Energy -0.009897 Eh
Sum of electronic and zero-point Energies -188.567462 Eh
Sum of electronic and thermal Energies -188.564798 Eh
Sum of electronic and thermal Enthalpies -188.563854 Eh
Sum of electronic and thermal Free Energies -188.588843 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
-19.0096 -14.4240 -14.4240 0.0000 0.0000 0.0000

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