GENERAL INFO

Title: 000107428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85046
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: -686.333121881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1103 -0.6654 3.0331 5.1514

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4175 -75.7090 -66.5845 -0.2107 -8.8222 -3.1273

JOB |

Energies

Energy Value Units
SCF Done: -686.333126197 Eh
Zero-point correction 0.186403 Eh
Thermal correction to Energy 0.200730 Eh
Thermal correction to Enthalpy 0.201674 Eh
Thermal correction to Gibbs Free Energy 0.144762 Eh
Sum of electronic and zero-point Energies -686.146723 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 -686.188364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1526 0.7825 2.9464 5.1514

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2857 -75.4514 -67.5698 0.3413 8.4854 3.5858

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