GENERAL INFO

Title: 000219402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8O6
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: -683.950134379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4786 -2.8114 3.4295 6.3026

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7338 -72.0056 -73.5458 6.0733 -0.8718 -2.2950

JOB |

Energies

Energy Value Units
SCF Done: -683.950114889 Eh
Zero-point correction 0.143585 Eh
Thermal correction to Energy 0.155049 Eh
Thermal correction to Enthalpy 0.155994 Eh
Thermal correction to Gibbs Free Energy 0.106086 Eh
Sum of electronic and zero-point Energies -683.806530 Eh
Sum of electronic and thermal Energies -683.795065 Eh
Sum of electronic and thermal Enthalpies -683.794121 Eh
Sum of electronic and thermal Free Energies -683.844029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2150 6.1032 0.9986 6.3025

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3282 -73.9176 -77.0802 -2.4350 -1.2907 -1.8813

Report data Creative Commons License
This HTML file Creative Commons License