GENERAL INFO

Title: 000000716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 6
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: -686.339285815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1589 2.8506 -0.7098 6.8237

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1061 -70.4900 -69.6584 14.1825 -4.6413 -5.4865

JOB |

Energies

Energy Value Units
SCF Done: -686.339293462 Eh
Zero-point correction 0.189609 Eh
Thermal correction to Energy 0.202195 Eh
Thermal correction to Enthalpy 0.203139 Eh
Thermal correction to Gibbs Free Energy 0.151490 Eh
Sum of electronic and zero-point Energies -686.149684 Eh
Sum of electronic and thermal Energies -686.137098 Eh
Sum of electronic and thermal Enthalpies -686.136154 Eh
Sum of electronic and thermal Free Energies -686.187803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4261 2.1736 0.7358 6.8235

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7917 -62.8232 -74.6809 14.3511 6.0968 -0.7310

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