GENERAL INFO

Title: /CO2_hydrogenation_pathway/Small_species CO2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485182
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: CO2
Calculation type: Geometry optimization Minimum
Method(s): RM06L
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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -188.653655693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.4696 -14.4696 -18.6733 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -188.653655693 Eh
Zero-point correction 0.011916 Eh
Thermal correction to Energy 0.014520 Eh
Thermal correction to Enthalpy 0.015465 Eh
Thermal correction to Gibbs Free Energy -0.009424 Eh
Sum of electronic and zero-point Energies -188.641740 Eh
Sum of electronic and thermal Energies -188.639135 Eh
Sum of electronic and thermal Enthalpies -188.638191 Eh
Sum of electronic and thermal Free Energies -188.663079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.4696 -14.4696 -18.6733 0.0000 0.0000 0.0000

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