GENERAL INFO

Title: 000193393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116041
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: -686.331843910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2998 -0.6620 -0.6478 2.4793

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8188 -74.9143 -77.2518 -3.1794 -8.8681 5.8331

JOB |

Energies

Energy Value Units
SCF Done: -686.331825009 Eh
Zero-point correction 0.187759 Eh
Thermal correction to Energy 0.201175 Eh
Thermal correction to Enthalpy 0.202119 Eh
Thermal correction to Gibbs Free Energy 0.147950 Eh
Sum of electronic and zero-point Energies -686.144066 Eh
Sum of electronic and thermal Energies -686.130650 Eh
Sum of electronic and thermal Enthalpies -686.129706 Eh
Sum of electronic and thermal Free Energies -686.183875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1155 -0.0729 1.2914 2.4796

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7927 -82.3515 -67.9191 -4.5394 7.2049 -1.3237

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