GENERAL INFO

Title: 000006036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -686.335281281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2675 3.9307 1.2020 4.3013

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8559 -70.3988 -72.2188 -4.6738 -1.4974 -4.4188

JOB |

Energies

Energy Value Units
SCF Done: -686.335259384 Eh
Zero-point correction 0.189544 Eh
Thermal correction to Energy 0.202357 Eh
Thermal correction to Enthalpy 0.203301 Eh
Thermal correction to Gibbs Free Energy 0.151358 Eh
Sum of electronic and zero-point Energies -686.145715 Eh
Sum of electronic and thermal Energies -686.132902 Eh
Sum of electronic and thermal Enthalpies -686.131958 Eh
Sum of electronic and thermal Free Energies -686.183901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2307 3.9524 -1.1687 4.3014

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9842 -70.5689 -72.2196 4.3829 -1.6132 4.5010

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