GENERAL INFO

Title: 000003426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1937
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: -686.348562138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1623 0.3973 -0.4457 2.2432

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9509 -69.7683 -68.9627 -0.8640 -6.1286 1.0530

JOB |

Energies

Energy Value Units
SCF Done: -686.348589425 Eh
Zero-point correction 0.190258 Eh
Thermal correction to Energy 0.202616 Eh
Thermal correction to Enthalpy 0.203560 Eh
Thermal correction to Gibbs Free Energy 0.153191 Eh
Sum of electronic and zero-point Energies -686.158331 Eh
Sum of electronic and thermal Energies -686.145973 Eh
Sum of electronic and thermal Enthalpies -686.145029 Eh
Sum of electronic and thermal Free Energies -686.195399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0720 0.7569 0.4069 2.2431

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3939 -70.2849 -68.6865 1.5056 -6.1195 -0.0777

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