GENERAL INFO

Title: 000006130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3855
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: -683.955561678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6369 1.9742 -0.7041 2.6594

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7832 -79.7033 -73.0553 -3.7232 -7.2079 1.5209

JOB |

Energies

Energy Value Units
SCF Done: -683.955552092 Eh
Zero-point correction 0.144990 Eh
Thermal correction to Energy 0.156068 Eh
Thermal correction to Enthalpy 0.157012 Eh
Thermal correction to Gibbs Free Energy 0.108253 Eh
Sum of electronic and zero-point Energies -683.810562 Eh
Sum of electronic and thermal Energies -683.799484 Eh
Sum of electronic and thermal Enthalpies -683.798540 Eh
Sum of electronic and thermal Free Energies -683.847299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6266 -2.0254 -0.5696 2.6594

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3173 -79.8591 -73.4422 -3.1957 6.7926 -1.0129

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