GENERAL INFO

Title: 000011915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6822
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: -533.457874509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1538 1.6584 1.4772 3.0937

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0820 -65.1704 -66.1438 5.7542 3.0909 3.6394

JOB |

Energies

Energy Value Units
SCF Done: -533.457888719 Eh
Zero-point correction 0.121033 Eh
Thermal correction to Energy 0.130432 Eh
Thermal correction to Enthalpy 0.131376 Eh
Thermal correction to Gibbs Free Energy 0.084937 Eh
Sum of electronic and zero-point Energies -533.336856 Eh
Sum of electronic and thermal Energies -533.327457 Eh
Sum of electronic and thermal Enthalpies -533.326513 Eh
Sum of electronic and thermal Free Energies -533.372952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1142 -1.9117 1.2026 3.0937

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3600 -64.6219 -66.7449 5.2341 -2.5542 -3.6022

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