GENERAL INFO

Title: 000062382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -723.281015318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3511 1.4290 -0.2375 1.4906

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0049 -72.1782 -82.2126 -0.2737 -2.8887 3.3978

JOB |

Energies

Energy Value Units
SCF Done: -723.281069683 Eh
Zero-point correction 0.171519 Eh
Thermal correction to Energy 0.185311 Eh
Thermal correction to Enthalpy 0.186255 Eh
Thermal correction to Gibbs Free Energy 0.128472 Eh
Sum of electronic and zero-point Energies -723.109551 Eh
Sum of electronic and thermal Energies -723.095759 Eh
Sum of electronic and thermal Enthalpies -723.094815 Eh
Sum of electronic and thermal Free Energies -723.152598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0581 -1.4692 0.2445 1.4906

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8903 -71.7908 -81.8364 1.3968 3.4138 4.0217

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