GENERAL INFO

Title: 000064731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38885
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: -686.331088017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2377 2.6085 1.5363 4.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2690 -68.3104 -69.9259 5.4972 -5.7262 0.1324

JOB |

Energies

Energy Value Units
SCF Done: -686.331119447 Eh
Zero-point correction 0.187706 Eh
Thermal correction to Energy 0.201357 Eh
Thermal correction to Enthalpy 0.202301 Eh
Thermal correction to Gibbs Free Energy 0.146687 Eh
Sum of electronic and zero-point Energies -686.143413 Eh
Sum of electronic and thermal Energies -686.129762 Eh
Sum of electronic and thermal Enthalpies -686.128818 Eh
Sum of electronic and thermal Free Energies -686.184432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2598 -2.0973 2.1496 4.4324

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4653 -68.4001 -69.3053 6.1005 3.1452 -0.0825

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