GENERAL INFO

Title: 000005424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 O 6
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: -681.563425952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0000 0.0037 0.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4870 -82.7761 -67.3895 8.7039 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -681.563399692 Eh
Zero-point correction 0.098398 Eh
Thermal correction to Energy 0.109138 Eh
Thermal correction to Enthalpy 0.110082 Eh
Thermal correction to Gibbs Free Energy 0.062576 Eh
Sum of electronic and zero-point Energies -681.465002 Eh
Sum of electronic and thermal Energies -681.454262 Eh
Sum of electronic and thermal Enthalpies -681.453318 Eh
Sum of electronic and thermal Free Energies -681.500824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0000 0.0037 0.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7231 -84.5406 -67.3894 5.1251 0.0000 -0.0001

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