GENERAL INFO

Title: 000101691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82512
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: -724.389643021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5122 -1.8080 1.0343 2.1450

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9930 -76.8555 -77.3225 -8.6431 0.6852 5.0074

JOB |

Energies

Energy Value Units
SCF Done: -724.389670878 Eh
Zero-point correction 0.196774 Eh
Thermal correction to Energy 0.209101 Eh
Thermal correction to Enthalpy 0.210046 Eh
Thermal correction to Gibbs Free Energy 0.159765 Eh
Sum of electronic and zero-point Energies -724.192897 Eh
Sum of electronic and thermal Energies -724.180570 Eh
Sum of electronic and thermal Enthalpies -724.179625 Eh
Sum of electronic and thermal Free Energies -724.229906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5885 -1.7564 1.0819 2.1452

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4510 -76.9251 -77.7891 -8.5153 0.7785 5.2439

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