GENERAL INFO

Title: 000128850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -720.834846425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8607 -5.2942 0.4803 5.3852

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3313 -72.8216 -81.1436 -16.1497 16.1746 0.4169

JOB |

Energies

Energy Value Units
SCF Done: -720.834865687 Eh
Zero-point correction 0.125944 Eh
Thermal correction to Energy 0.138095 Eh
Thermal correction to Enthalpy 0.139039 Eh
Thermal correction to Gibbs Free Energy 0.084754 Eh
Sum of electronic and zero-point Energies -720.708921 Eh
Sum of electronic and thermal Energies -720.696771 Eh
Sum of electronic and thermal Enthalpies -720.695827 Eh
Sum of electronic and thermal Free Energies -720.750112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9100 -3.7821 -3.7241 5.3853

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1925 -76.3507 -76.6857 -23.7401 -1.8209 3.1610

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