GENERAL INFO

Title: 000087337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -762.324578071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7984 0.1334 -0.1452 1.8092

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4796 -91.3834 -81.3032 19.6631 -0.2733 -0.2925

JOB |

Energies

Energy Value Units
SCF Done: -762.324574000 Eh
Zero-point correction 0.192637 Eh
Thermal correction to Energy 0.209683 Eh
Thermal correction to Enthalpy 0.210627 Eh
Thermal correction to Gibbs Free Energy 0.145599 Eh
Sum of electronic and zero-point Energies -762.131937 Eh
Sum of electronic and thermal Energies -762.114891 Eh
Sum of electronic and thermal Enthalpies -762.113947 Eh
Sum of electronic and thermal Free Energies -762.178975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8011 -0.1281 0.1137 1.8092

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5867 -91.5102 -81.2896 -19.4464 -0.0812 0.0632

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