GENERAL INFO

Title: /Gas_Opt/B3LYP/Reactants/CO2 CO2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17993
Program: Gaussian 09 EM64L-G09RevA.02
Author: González Fabra, Joan
Formula: C 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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

JOB |

Energies

Energy Value Units
SCF Done: -188.641138787 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
-14.5656 -14.5656 -19.2423 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -188.641138787 Eh
Zero-point correction 0.011720 Eh
Thermal correction to Energy 0.014343 Eh
Thermal correction to Enthalpy 0.015287 Eh
Thermal correction to Gibbs Free Energy -0.008973 Eh
Sum of electronic and zero-point Energies -188.629418 Eh
Sum of electronic and thermal Energies -188.626796 Eh
Sum of electronic and thermal Enthalpies -188.625852 Eh
Sum of electronic and thermal Free Energies -188.650112 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
-14.5656 -14.5656 -19.2423 0.0000 0.0000 0.0000

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