GENERAL INFO

Title: CO2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114327
Program: Gaussian 16 AM64L-G16RevA.03
Author: Li, Yingzi
Formula: CO2
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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -188.584381646 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
-14.4339 -14.4339 -19.1000 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -188.584381646 Eh
Zero-point correction 0.011501 Eh
Thermal correction to Energy 0.014162 Eh
Thermal correction to Enthalpy 0.015106 Eh
Thermal correction to Gibbs Free Energy -0.009878 Eh
Sum of electronic and zero-point Energies -188.572880 Eh
Sum of electronic and thermal Energies -188.570220 Eh
Sum of electronic and thermal Enthalpies -188.569276 Eh
Sum of electronic and thermal Free Energies -188.594259 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
-14.4339 -14.4339 -19.1000 0.0000 0.0000 0.0000

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