GENERAL INFO

Title: 000024922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16543
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: -762.445987942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1750 1.2758 -3.3947 4.2288

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9748 -84.9997 -88.6421 10.4194 -14.5518 -2.6040

JOB |

Energies

Energy Value Units
SCF Done: -762.445960521 Eh
Zero-point correction 0.197674 Eh
Thermal correction to Energy 0.213639 Eh
Thermal correction to Enthalpy 0.214584 Eh
Thermal correction to Gibbs Free Energy 0.150126 Eh
Sum of electronic and zero-point Energies -762.248287 Eh
Sum of electronic and thermal Energies -762.232321 Eh
Sum of electronic and thermal Enthalpies -762.231377 Eh
Sum of electronic and thermal Free Energies -762.295835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0805 0.8995 -3.5702 4.2290

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5202 -85.5258 -87.2602 8.6779 -15.8390 -3.2420

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