GENERAL INFO

Title: 000191595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -609.960192659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2569 -1.2416 -1.9107 3.9749

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3993 -72.6881 -60.1107 -0.7114 1.7687 -2.3628

JOB |

Energies

Energy Value Units
SCF Done: -609.960195790 Eh
Zero-point correction 0.163526 Eh
Thermal correction to Energy 0.174193 Eh
Thermal correction to Enthalpy 0.175138 Eh
Thermal correction to Gibbs Free Energy 0.127402 Eh
Sum of electronic and zero-point Energies -609.796670 Eh
Sum of electronic and thermal Energies -609.786002 Eh
Sum of electronic and thermal Enthalpies -609.785058 Eh
Sum of electronic and thermal Free Energies -609.832793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2162 1.3124 -1.9321 3.9748

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9763 -72.5607 -60.4714 -0.4914 -1.6487 2.4669

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