GENERAL INFO

Title: 000014925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -684.026565267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1676 -0.8618 0.9649 2.5244

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2605 -62.9931 -74.5466 -2.1982 1.3157 5.2315

JOB |

Energies

Energy Value Units
SCF Done: -684.026569361 Eh
Zero-point correction 0.143329 Eh
Thermal correction to Energy 0.155972 Eh
Thermal correction to Enthalpy 0.156917 Eh
Thermal correction to Gibbs Free Energy 0.101890 Eh
Sum of electronic and zero-point Energies -683.883240 Eh
Sum of electronic and thermal Energies -683.870597 Eh
Sum of electronic and thermal Enthalpies -683.869653 Eh
Sum of electronic and thermal Free Energies -683.924679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2361 0.4395 -1.0855 2.5242

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5517 -62.1382 -75.8820 2.0402 -1.2787 3.3883

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