GENERAL INFO

Title: 000007027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -685.149206636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1223 -0.5385 -0.0944 3.1698

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2773 -78.4209 -68.1364 1.4350 2.5106 -1.4895

JOB |

Energies

Energy Value Units
SCF Done: -685.149208968 Eh
Zero-point correction 0.166779 Eh
Thermal correction to Energy 0.179288 Eh
Thermal correction to Enthalpy 0.180232 Eh
Thermal correction to Gibbs Free Energy 0.126979 Eh
Sum of electronic and zero-point Energies -684.982430 Eh
Sum of electronic and thermal Energies -684.969921 Eh
Sum of electronic and thermal Enthalpies -684.968977 Eh
Sum of electronic and thermal Free Energies -685.022230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0989 0.6251 0.2314 3.1698

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0663 -78.4984 -67.8623 -1.3734 -2.1608 -1.1626

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