GENERAL INFO

Title: 000082514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -763.677839771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0509 3.5523 -1.1606 3.7375

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5279 -87.6519 -90.9440 -3.0615 6.2993 7.1621

JOB |

Energies

Energy Value Units
SCF Done: -763.677833221 Eh
Zero-point correction 0.221940 Eh
Thermal correction to Energy 0.238057 Eh
Thermal correction to Enthalpy 0.239002 Eh
Thermal correction to Gibbs Free Energy 0.174354 Eh
Sum of electronic and zero-point Energies -763.455894 Eh
Sum of electronic and thermal Energies -763.439776 Eh
Sum of electronic and thermal Enthalpies -763.438832 Eh
Sum of electronic and thermal Free Energies -763.503479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0379 -2.8088 2.4656 3.7377

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2220 -96.2204 -81.7596 -6.8440 -1.0299 1.1344

Report data Creative Commons License
This HTML file Creative Commons License