GENERAL INFO

Title: 000110757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88869
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: -796.979087508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3054 -0.9143 -1.4195 1.7159

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2349 -98.8444 -81.3456 -1.7452 7.2855 2.0861

JOB |

Energies

Energy Value Units
SCF Done: -796.979089567 Eh
Zero-point correction 0.140790 Eh
Thermal correction to Energy 0.152497 Eh
Thermal correction to Enthalpy 0.153441 Eh
Thermal correction to Gibbs Free Energy 0.101607 Eh
Sum of electronic and zero-point Energies -796.838299 Eh
Sum of electronic and thermal Energies -796.826592 Eh
Sum of electronic and thermal Enthalpies -796.825648 Eh
Sum of electronic and thermal Free Energies -796.877483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3186 -0.9124 1.4178 1.7159

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4090 -98.8524 -81.3176 1.3235 7.0961 -1.8770

Report data Creative Commons License
This HTML file Creative Commons License