GENERAL INFO

Title: co2_wfx
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321990
Program: Gaussian 09 EM64L-G09RevB.01
Author: Nieto Faza, Olalla
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

JOB |

Energies


JOB |

Energies

Energy Value Units
Zero-point correction 0.012018 Eh
Thermal correction to Energy 0.014632 Eh
Thermal correction to Enthalpy 0.015576 Eh
Thermal correction to Gibbs Free Energy -0.008670 Eh
Sum of electronic and zero-point Energies -188.351469 Eh
Sum of electronic and thermal Energies -188.348855 Eh
Sum of electronic and thermal Enthalpies -188.347911 Eh
Sum of electronic and thermal Free Energies -188.372157 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
-14.3364 -14.3364 -19.4829 0.0000 0.0000 0.0000

JOB |

Energies


Energy Value Units
HF -188.3634869 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
-14.3364 -14.3364 -19.4829 0.0000 0.0000 0.0000

JOB |

Energies


Energy Value Units
HF -188.3634869 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
-14.3364 -14.3364 -19.4829 0.0000 0.0000 0.0000

JOB |

Energies


Energy Value Units
HF -188.3634869 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
-14.3364 -14.3364 -19.4829 0.0000 0.0000 0.0000

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