GENERAL INFO

Title: 000083246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -725.578023742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2453 -1.3838 2.5293 2.8935

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0421 -78.8822 -85.9650 14.5804 -0.5165 -2.8839

JOB |

Energies

Energy Value Units
SCF Done: -725.578014918 Eh
Zero-point correction 0.217978 Eh
Thermal correction to Energy 0.232009 Eh
Thermal correction to Enthalpy 0.232953 Eh
Thermal correction to Gibbs Free Energy 0.177939 Eh
Sum of electronic and zero-point Energies -725.360037 Eh
Sum of electronic and thermal Energies -725.346006 Eh
Sum of electronic and thermal Enthalpies -725.345062 Eh
Sum of electronic and thermal Free Energies -725.400076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6242 -1.2546 -2.5315 2.8935

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2511 -89.5523 -85.9425 -6.9438 0.1319 1.7804

Report data Creative Commons License
This HTML file Creative Commons License