GENERAL INFO

Title: 000079067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -685.167182676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0499 -3.4521 0.3294 3.4681

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0292 -69.1154 -73.7325 -0.2694 -5.5838 -0.2041

JOB |

Energies

Energy Value Units
SCF Done: -685.167177916 Eh
Zero-point correction 0.164022 Eh
Thermal correction to Energy 0.178306 Eh
Thermal correction to Enthalpy 0.179250 Eh
Thermal correction to Gibbs Free Energy 0.121847 Eh
Sum of electronic and zero-point Energies -685.003156 Eh
Sum of electronic and thermal Energies -684.988872 Eh
Sum of electronic and thermal Enthalpies -684.987928 Eh
Sum of electronic and thermal Free Energies -685.045331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0042 3.4682 -0.0112 3.4682

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8181 -69.4849 -73.9361 0.0149 5.1987 -0.0103

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