GENERAL INFO

Title: 000164954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 O 5
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: -607.583755198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2132 6.9682 -0.3864 7.6831

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3061 -66.5795 -60.3726 11.2080 -5.2431 1.4378

JOB |

Energies

Energy Value Units
SCF Done: -607.583751841 Eh
Zero-point correction 0.117307 Eh
Thermal correction to Energy 0.127448 Eh
Thermal correction to Enthalpy 0.128392 Eh
Thermal correction to Gibbs Free Energy 0.081994 Eh
Sum of electronic and zero-point Energies -607.466445 Eh
Sum of electronic and thermal Energies -607.456304 Eh
Sum of electronic and thermal Enthalpies -607.455359 Eh
Sum of electronic and thermal Free Energies -607.501758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3528 -7.2182 1.1797 7.6831

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1843 -69.7399 -59.8537 11.3755 2.7796 0.1812

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