GENERAL INFO

Title: 000161658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101585
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: -686.320438754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0776 0.0033 -3.9721 5.0249

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9858 -78.7808 -68.5000 -4.3800 -2.0640 -1.1782

JOB |

Energies

Energy Value Units
SCF Done: -686.320423517 Eh
Zero-point correction 0.186723 Eh
Thermal correction to Energy 0.200834 Eh
Thermal correction to Enthalpy 0.201778 Eh
Thermal correction to Gibbs Free Energy 0.145647 Eh
Sum of electronic and zero-point Energies -686.133701 Eh
Sum of electronic and thermal Energies -686.119589 Eh
Sum of electronic and thermal Enthalpies -686.118645 Eh
Sum of electronic and thermal Free Energies -686.174777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0079 3.8940 -1.0189 5.0248

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1815 -68.7833 -78.5317 0.6342 -4.9357 -1.8818

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