GENERAL INFO

Title: 000005780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -687.530293197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7991 -0.5396 3.1817 5.7832

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8560 -76.2753 -74.2790 7.1557 12.2979 5.3952

JOB |

Energies

Energy Value Units
SCF Done: -687.530196603 Eh
Zero-point correction 0.210889 Eh
Thermal correction to Energy 0.225286 Eh
Thermal correction to Enthalpy 0.226230 Eh
Thermal correction to Gibbs Free Energy 0.169460 Eh
Sum of electronic and zero-point Energies -687.319308 Eh
Sum of electronic and thermal Energies -687.304911 Eh
Sum of electronic and thermal Enthalpies -687.303966 Eh
Sum of electronic and thermal Free Energies -687.360736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9301 -0.6022 2.9628 5.7833

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1713 -76.6594 -74.2210 5.9420 12.6462 5.4893

Report data Creative Commons License
This HTML file Creative Commons License