GENERAL INFO

Title: 000111123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88644
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: -686.331106630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3834 2.5237 1.4564 4.4652

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3620 -68.9788 -69.5670 -5.6910 5.3185 0.3157

JOB |

Energies

Energy Value Units
SCF Done: -686.331116109 Eh
Zero-point correction 0.187708 Eh
Thermal correction to Energy 0.201359 Eh
Thermal correction to Enthalpy 0.202304 Eh
Thermal correction to Gibbs Free Energy 0.146668 Eh
Sum of electronic and zero-point Energies -686.143408 Eh
Sum of electronic and thermal Energies -686.129757 Eh
Sum of electronic and thermal Enthalpies -686.128812 Eh
Sum of electronic and thermal Free Energies -686.184448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2839 -2.1086 2.1698 4.4653

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4795 -68.3878 -69.3238 -6.0759 -3.1041 -0.1240

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