GENERAL INFO

Title: 000101715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 5
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: -611.213579139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0042 -0.6791 -1.1107 2.3899

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2214 -65.3064 -66.3393 -7.0964 -1.4095 3.7373

JOB |

Energies

Energy Value Units
SCF Done: -611.213568748 Eh
Zero-point correction 0.186108 Eh
Thermal correction to Energy 0.197742 Eh
Thermal correction to Enthalpy 0.198686 Eh
Thermal correction to Gibbs Free Energy 0.149772 Eh
Sum of electronic and zero-point Energies -611.027461 Eh
Sum of electronic and thermal Energies -611.015827 Eh
Sum of electronic and thermal Enthalpies -611.014882 Eh
Sum of electronic and thermal Free Energies -611.063797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0319 -0.7437 1.0149 2.3899

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8307 -64.7766 -66.3456 7.2715 -1.3458 -3.5339

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