GENERAL INFO

Title: 000298278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14O6
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: -725.579799715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7273 -3.1885 -2.7239 5.6106

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3163 -81.5829 -76.8137 -1.2264 0.2815 0.3282

JOB |

Energies

Energy Value Units
SCF Done: -725.579846403 Eh
Zero-point correction 0.219257 Eh
Thermal correction to Energy 0.232760 Eh
Thermal correction to Enthalpy 0.233704 Eh
Thermal correction to Gibbs Free Energy 0.179633 Eh
Sum of electronic and zero-point Energies -725.360589 Eh
Sum of electronic and thermal Energies -725.347086 Eh
Sum of electronic and thermal Enthalpies -725.346142 Eh
Sum of electronic and thermal Free Energies -725.400213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6224 2.4413 -3.5209 5.6106

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7571 -81.0219 -76.5855 -1.7919 0.6462 0.6595

Report data Creative Commons License
This HTML file Creative Commons License