GENERAL INFO

Title: 000006508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -724.441300683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9686 0.3043 -1.5622 4.2758

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7589 -85.6269 -73.2879 2.0963 7.7440 -0.1055

JOB |

Energies

Energy Value Units
SCF Done: -724.441379667 Eh
Zero-point correction 0.196533 Eh
Thermal correction to Energy 0.209243 Eh
Thermal correction to Enthalpy 0.210187 Eh
Thermal correction to Gibbs Free Energy 0.158315 Eh
Sum of electronic and zero-point Energies -724.244847 Eh
Sum of electronic and thermal Energies -724.232137 Eh
Sum of electronic and thermal Enthalpies -724.231193 Eh
Sum of electronic and thermal Free Energies -724.283065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9731 -0.1152 1.5762 4.2759

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6890 -85.4210 -73.2034 -2.3109 -7.8037 0.3590

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