GENERAL INFO

Title: 000010708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6431
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: -796.997167891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2594 3.9663 -1.5898 4.2809

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0201 -84.0301 -88.3776 -3.3186 -5.5561 6.5066

JOB |

Energies

Energy Value Units
SCF Done: -796.997162985 Eh
Zero-point correction 0.138914 Eh
Thermal correction to Energy 0.152257 Eh
Thermal correction to Enthalpy 0.153201 Eh
Thermal correction to Gibbs Free Energy 0.097568 Eh
Sum of electronic and zero-point Energies -796.858249 Eh
Sum of electronic and thermal Energies -796.844906 Eh
Sum of electronic and thermal Enthalpies -796.843962 Eh
Sum of electronic and thermal Free Energies -796.899595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1630 -4.0060 1.5005 4.2809

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5774 -84.1581 -88.6185 3.5733 4.7336 6.5594

Report data Creative Commons License
This HTML file Creative Commons License