GENERAL INFO

Title: /Solv_Opt/M06_2x/Reactants/CO2 CO2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17886
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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 1-Hexanol
Eps= 12.510000
Eps(inf)= 2.010157

JOB |

Energies

Energy Value Units
SCF Done: -188.565876230 Eh

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
-14.5205 -14.5205 -19.8148 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -188.565876230 Eh
Zero-point correction 0.011827 Eh
Thermal correction to Energy 0.014445 Eh
Thermal correction to Enthalpy 0.015389 Eh
Thermal correction to Gibbs Free Energy -0.008856 Eh
Sum of electronic and zero-point Energies -188.554050 Eh
Sum of electronic and thermal Energies -188.551431 Eh
Sum of electronic and thermal Enthalpies -188.550487 Eh
Sum of electronic and thermal Free Energies -188.574732 Eh

IR spectrum

Selected frequency:

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
-14.5205 -14.5205 -19.8148 0.0000 0.0000 0.0000

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