GENERAL INFO

Title: 000071081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -376.641429695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0002 0.0031 0.0031

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6373 -56.0351 -35.0804 0.0000 0.0016 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -376.641429694 Eh
Zero-point correction 0.021251 Eh
Thermal correction to Energy 0.025624 Eh
Thermal correction to Enthalpy 0.026569 Eh
Thermal correction to Gibbs Free Energy -0.006897 Eh
Sum of electronic and zero-point Energies -376.620179 Eh
Sum of electronic and thermal Energies -376.615805 Eh
Sum of electronic and thermal Enthalpies -376.614861 Eh
Sum of electronic and thermal Free Energies -376.648327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0027 0.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6374 -56.0351 -35.0804 0.0000 -0.0016 -0.0005

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