GENERAL INFO

Title: 000001017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -608.631196743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5174 -1.5269 1.3999 3.2601

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8744 -61.9700 -73.1695 -4.3761 6.9893 3.3424

JOB |

Energies

Energy Value Units
SCF Done: -608.631200715 Eh
Zero-point correction 0.125501 Eh
Thermal correction to Energy 0.135837 Eh
Thermal correction to Enthalpy 0.136781 Eh
Thermal correction to Gibbs Free Energy 0.088682 Eh
Sum of electronic and zero-point Energies -608.505699 Eh
Sum of electronic and thermal Energies -608.495363 Eh
Sum of electronic and thermal Enthalpies -608.494419 Eh
Sum of electronic and thermal Free Energies -608.542519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3455 1.7245 1.4671 3.2600

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3243 -62.8045 -73.6972 -4.0971 -5.5031 -4.6421

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