GENERAL INFO

Title: 000068072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -609.835611473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3875 1.4044 0.0844 1.4593

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7487 -71.6836 -71.6676 11.0750 1.5051 0.6083

JOB |

Energies

Energy Value Units
SCF Done: -609.835604330 Eh
Zero-point correction 0.147495 Eh
Thermal correction to Energy 0.158152 Eh
Thermal correction to Enthalpy 0.159096 Eh
Thermal correction to Gibbs Free Energy 0.111614 Eh
Sum of electronic and zero-point Energies -609.688109 Eh
Sum of electronic and thermal Energies -609.677452 Eh
Sum of electronic and thermal Enthalpies -609.676508 Eh
Sum of electronic and thermal Free Energies -609.723990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3964 1.4045 -0.0024 1.4593

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8087 -71.3391 -71.7905 11.1654 0.0018 0.0090

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