GENERAL INFO

Title: 000011288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 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: -796.991687350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 4.1508 1.0955 4.2930

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3258 -81.0496 -89.3081 0.0046 0.0007 -5.6809

JOB |

Energies

Energy Value Units
SCF Done: -796.991698273 Eh
Zero-point correction 0.138652 Eh
Thermal correction to Energy 0.151956 Eh
Thermal correction to Enthalpy 0.152900 Eh
Thermal correction to Gibbs Free Energy 0.097982 Eh
Sum of electronic and zero-point Energies -796.853047 Eh
Sum of electronic and thermal Energies -796.839743 Eh
Sum of electronic and thermal Enthalpies -796.838799 Eh
Sum of electronic and thermal Free Energies -796.893716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 4.0743 -1.3531 4.2931

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3258 -79.9098 -90.1612 -0.0025 0.0045 5.3092

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