GENERAL INFO

Title: 000108463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -800.432427927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2704 -5.1147 -0.2183 5.1264

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6355 -84.9474 -87.6077 -0.6446 6.3409 0.0777

JOB |

Energies

Energy Value Units
SCF Done: -800.432407948 Eh
Zero-point correction 0.203119 Eh
Thermal correction to Energy 0.217555 Eh
Thermal correction to Enthalpy 0.218499 Eh
Thermal correction to Gibbs Free Energy 0.157183 Eh
Sum of electronic and zero-point Energies -800.229289 Eh
Sum of electronic and thermal Energies -800.214853 Eh
Sum of electronic and thermal Enthalpies -800.213909 Eh
Sum of electronic and thermal Free Energies -800.275225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2861 4.8007 -1.7759 5.1266

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7952 -85.9549 -87.3065 -2.4142 -5.6798 -0.4671

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