GENERAL INFO

Title: CO2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480669
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: CO2
Calculation type: Geometry optimization Minimum
Method(s): RM06
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Benzene
Eps= 2.270600
Eps(inf)= 2.253301

JOB |

Energies

Energy Value Units
SCF Done: -188.361391174 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
-14.3502 -14.3502 -19.3441 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -188.361391174 Eh
Zero-point correction 0.012070 Eh
Thermal correction to Energy 0.014684 Eh
Thermal correction to Enthalpy 0.015628 Eh
Thermal correction to Gibbs Free Energy -0.008617 Eh
Sum of electronic and zero-point Energies -188.349321 Eh
Sum of electronic and thermal Energies -188.346708 Eh
Sum of electronic and thermal Enthalpies -188.345763 Eh
Sum of electronic and thermal Free Energies -188.370008 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
-14.3502 -14.3502 -19.3441 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -188.584805671 Eh

Energy Value Units
HF -188.5848057 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
-14.5378 -14.5378 -19.1132 -0.0000 0.0000 -0.0000

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