GENERAL INFO

Title: 000102288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82105
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: -686.326300109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4785 -0.2486 -1.8965 3.1307

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1641 -71.2664 -73.3289 0.1221 0.5306 3.5630

JOB |

Energies

Energy Value Units
SCF Done: -686.326269581 Eh
Zero-point correction 0.187994 Eh
Thermal correction to Energy 0.201537 Eh
Thermal correction to Enthalpy 0.202481 Eh
Thermal correction to Gibbs Free Energy 0.146492 Eh
Sum of electronic and zero-point Energies -686.138275 Eh
Sum of electronic and thermal Energies -686.124733 Eh
Sum of electronic and thermal Enthalpies -686.123788 Eh
Sum of electronic and thermal Free Energies -686.179778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4205 0.4952 -1.9231 3.1309

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5581 -70.1149 -74.8875 -0.3956 -0.9848 -2.7012

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