GENERAL INFO

Title: 000128869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 7
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: -761.506765989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1482 2.6234 0.9059 2.7794

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9195 -75.5288 -80.8221 -2.7487 -11.5700 1.3127

JOB |

Energies

Energy Value Units
SCF Done: -761.506744374 Eh
Zero-point correction 0.192397 Eh
Thermal correction to Energy 0.207005 Eh
Thermal correction to Enthalpy 0.207949 Eh
Thermal correction to Gibbs Free Energy 0.150512 Eh
Sum of electronic and zero-point Energies -761.314347 Eh
Sum of electronic and thermal Energies -761.299740 Eh
Sum of electronic and thermal Enthalpies -761.298795 Eh
Sum of electronic and thermal Free Energies -761.356233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0781 -1.2807 -2.4656 2.7795

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4327 -80.5972 -75.5375 -11.7289 -0.4652 1.2661

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