GENERAL INFO

Title: 000019233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12995
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: -611.190169442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0158 -1.7106 0.8364 2.7729

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5670 -71.4391 -61.7691 -0.3516 -5.4605 -3.7807

JOB |

Energies

Energy Value Units
SCF Done: -611.190177592 Eh
Zero-point correction 0.182033 Eh
Thermal correction to Energy 0.195278 Eh
Thermal correction to Enthalpy 0.196222 Eh
Thermal correction to Gibbs Free Energy 0.142085 Eh
Sum of electronic and zero-point Energies -611.008145 Eh
Sum of electronic and thermal Energies -610.994900 Eh
Sum of electronic and thermal Enthalpies -610.993955 Eh
Sum of electronic and thermal Free Energies -611.048093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0424 0.6452 1.7611 2.7730

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2554 -61.8681 -70.9488 -5.1048 0.0215 4.3967

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