GENERAL INFO

Title: 000006904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3268
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: -686.333162735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9843 -0.1380 -3.2625 5.1515

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7126 -76.8874 -65.2228 -2.2355 8.0591 1.1339

JOB |

Energies

Energy Value Units
SCF Done: -686.333120968 Eh
Zero-point correction 0.186388 Eh
Thermal correction to Energy 0.200725 Eh
Thermal correction to Enthalpy 0.201669 Eh
Thermal correction to Gibbs Free Energy 0.144678 Eh
Sum of electronic and zero-point Energies -686.146733 Eh
Sum of electronic and thermal Energies -686.132396 Eh
Sum of electronic and thermal Enthalpies -686.131452 Eh
Sum of electronic and thermal Free Energies -686.188443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1651 0.7412 2.9395 5.1515

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1527 -75.5672 -67.5302 -0.2742 -8.5952 3.6088

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