GENERAL INFO

Title: CO2-m06l
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: CO2
Calculation type: Geometry optimization Minimum
Method(s): RM06L - 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 Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -188.580722158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 0.0004 0.0000 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.5229 -18.7135 -14.6519 1.8818 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -188.580722158 Eh
Zero-point correction 0.010263 Eh
Thermal correction to Energy 0.013231 Eh
Thermal correction to Enthalpy 0.014175 Eh
Thermal correction to Gibbs Free Energy -0.006300 Eh
Sum of electronic and zero-point Energies -188.570459 Eh
Sum of electronic and thermal Energies -188.567491 Eh
Sum of electronic and thermal Enthalpies -188.566547 Eh
Sum of electronic and thermal Free Energies -188.587022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 0.0004 0.0000 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.5229 -18.7135 -14.6519 1.8818 0.0000 0.0000

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