GENERAL INFO

Title: 000025310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17598
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: -611.200964230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2690 2.0576 -0.3346 4.7508

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3128 -60.6808 -68.5116 -9.0445 5.2680 -3.2609

JOB |

Energies

Energy Value Units
SCF Done: -611.200880448 Eh
Zero-point correction 0.185075 Eh
Thermal correction to Energy 0.196985 Eh
Thermal correction to Enthalpy 0.197929 Eh
Thermal correction to Gibbs Free Energy 0.148476 Eh
Sum of electronic and zero-point Energies -611.015805 Eh
Sum of electronic and thermal Energies -611.003895 Eh
Sum of electronic and thermal Enthalpies -611.002951 Eh
Sum of electronic and thermal Free Energies -611.052404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0626 -2.4158 -0.4802 4.7509

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7321 -62.4994 -68.4368 -9.2366 -5.8454 2.9032

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