GENERAL INFO

Title: 000138348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 O 3
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -533.446318647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9835 0.0002 -0.0006 5.9835

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9580 -68.1501 -61.4522 0.0002 -0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -533.446318645 Eh
Zero-point correction 0.121046 Eh
Thermal correction to Energy 0.129855 Eh
Thermal correction to Enthalpy 0.130799 Eh
Thermal correction to Gibbs Free Energy 0.086889 Eh
Sum of electronic and zero-point Energies -533.325272 Eh
Sum of electronic and thermal Energies -533.316464 Eh
Sum of electronic and thermal Enthalpies -533.315519 Eh
Sum of electronic and thermal Free Energies -533.359430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9835 0.0000 0.0006 5.9835

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0228 -68.1501 -61.4522 -0.0002 -0.0004 -0.0002

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