GENERAL INFO

Title: 000069521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 O 3
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: -457.314729349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7311 4.2026 0.0013 5.6199

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0695 -49.2615 -53.1604 14.6381 -0.0030 -0.0062

JOB |

Energies

Energy Value Units
SCF Done: -457.314716136 Eh
Zero-point correction 0.108719 Eh
Thermal correction to Energy 0.117038 Eh
Thermal correction to Enthalpy 0.117982 Eh
Thermal correction to Gibbs Free Energy 0.075881 Eh
Sum of electronic and zero-point Energies -457.205997 Eh
Sum of electronic and thermal Energies -457.197678 Eh
Sum of electronic and thermal Enthalpies -457.196734 Eh
Sum of electronic and thermal Free Energies -457.238835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6379 -4.2835 -0.0006 5.6199

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6391 -50.1012 -53.1601 -14.8721 -0.0020 -0.0023

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