GENERAL INFO

Title: /Dimer/Al_H_I/Reactants/CO2 CO2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1026
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RB97D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -188.535124368 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
-19.1000 -14.9428 -14.9428 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -188.535124368 Eh
Zero-point correction 0.011393 Eh
Thermal correction to Energy 0.014041 Eh
Thermal correction to Enthalpy 0.014985 Eh
Thermal correction to Gibbs Free Energy -0.009325 Eh
Sum of electronic and zero-point Energies -188.523732 Eh
Sum of electronic and thermal Energies -188.521084 Eh
Sum of electronic and thermal Enthalpies -188.520139 Eh
Sum of electronic and thermal Free Energies -188.544449 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
-18.8907 -14.5115 -14.5115 0.0000 0.0000 0.0000

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