GENERAL INFO

Title: 000102191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82153
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: -611.188134944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6678 -2.2380 2.0229 3.0898

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0105 -69.9985 -63.0178 4.0793 -5.8307 -2.4161

JOB |

Energies

Energy Value Units
SCF Done: -611.188127917 Eh
Zero-point correction 0.183547 Eh
Thermal correction to Energy 0.196461 Eh
Thermal correction to Enthalpy 0.197405 Eh
Thermal correction to Gibbs Free Energy 0.143455 Eh
Sum of electronic and zero-point Energies -611.004581 Eh
Sum of electronic and thermal Energies -610.991667 Eh
Sum of electronic and thermal Enthalpies -610.990723 Eh
Sum of electronic and thermal Free Energies -611.044673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7831 2.6297 1.4206 3.0898

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6492 -67.1397 -64.6877 4.8845 4.9036 4.1722

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