GENERAL INFO

Title: 000045746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -758.924021361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7920 4.5694 1.5861 5.5848

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5751 -71.8563 -83.8579 4.9670 -5.8660 -4.6738

JOB |

Energies

Energy Value Units
SCF Done: -758.924006656 Eh
Zero-point correction 0.132657 Eh
Thermal correction to Energy 0.145441 Eh
Thermal correction to Enthalpy 0.146385 Eh
Thermal correction to Gibbs Free Energy 0.093105 Eh
Sum of electronic and zero-point Energies -758.791350 Eh
Sum of electronic and thermal Energies -758.778565 Eh
Sum of electronic and thermal Enthalpies -758.777621 Eh
Sum of electronic and thermal Free Energies -758.830901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7480 4.6255 1.4977 5.5848

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9246 -72.4194 -84.0616 4.9056 -5.4983 -5.1360

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