GENERAL INFO

Title: 000067050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 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: -680.327993986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7240 2.1586 -0.0161 6.1175

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0108 -84.9484 -63.0468 4.9079 0.0127 -0.0183

JOB |

Energies

Energy Value Units
SCF Done: -680.327997485 Eh
Zero-point correction 0.075056 Eh
Thermal correction to Energy 0.084507 Eh
Thermal correction to Enthalpy 0.085451 Eh
Thermal correction to Gibbs Free Energy 0.039965 Eh
Sum of electronic and zero-point Energies -680.252941 Eh
Sum of electronic and thermal Energies -680.243490 Eh
Sum of electronic and thermal Enthalpies -680.242546 Eh
Sum of electronic and thermal Free Energies -680.288032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0454 -0.9371 0.0161 6.1177

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5179 -86.2540 -63.0475 -1.2093 -0.0088 -0.0206

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