GENERAL INFO

Title: 000090008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57653
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: -686.333811757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7174 -1.1087 0.7582 3.9526

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8352 -80.9752 -73.8259 -4.9045 1.9388 2.3124

JOB |

Energies

Energy Value Units
SCF Done: -686.333861065 Eh
Zero-point correction 0.187173 Eh
Thermal correction to Energy 0.201146 Eh
Thermal correction to Enthalpy 0.202090 Eh
Thermal correction to Gibbs Free Energy 0.146102 Eh
Sum of electronic and zero-point Energies -686.146688 Eh
Sum of electronic and thermal Energies -686.132715 Eh
Sum of electronic and thermal Enthalpies -686.131771 Eh
Sum of electronic and thermal Free Energies -686.187759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6477 -1.2278 0.9011 3.9528

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9811 -80.7913 -74.6460 -3.3248 2.5948 3.4281

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