GENERAL INFO

Title: 000220001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12O5
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: -611.195296551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2065 0.4876 0.9048 1.5850

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9855 -62.2914 -73.3249 -0.9542 1.5840 0.7024

JOB |

Energies

Energy Value Units
SCF Done: -611.195315846 Eh
Zero-point correction 0.183608 Eh
Thermal correction to Energy 0.196178 Eh
Thermal correction to Enthalpy 0.197122 Eh
Thermal correction to Gibbs Free Energy 0.144968 Eh
Sum of electronic and zero-point Energies -611.011708 Eh
Sum of electronic and thermal Energies -610.999138 Eh
Sum of electronic and thermal Enthalpies -610.998194 Eh
Sum of electronic and thermal Free Energies -611.050348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1353 -0.8636 -0.6908 1.5849

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6102 -63.1304 -72.2687 0.1783 -1.4861 -3.3463

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