GENERAL INFO

Title: 000225612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134469
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: -611.190308648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5889 0.8282 1.7770 4.9902

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9262 -71.7279 -63.5253 -14.2051 0.1715 4.7862

JOB |

Energies

Energy Value Units
SCF Done: -611.190242205 Eh
Zero-point correction 0.183633 Eh
Thermal correction to Energy 0.196397 Eh
Thermal correction to Enthalpy 0.197341 Eh
Thermal correction to Gibbs Free Energy 0.143573 Eh
Sum of electronic and zero-point Energies -611.006609 Eh
Sum of electronic and thermal Energies -610.993845 Eh
Sum of electronic and thermal Enthalpies -610.992901 Eh
Sum of electronic and thermal Free Energies -611.046669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4912 -1.4195 -1.6484 4.9903

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5087 -68.3087 -63.8543 12.7388 -1.0684 4.9262

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