GENERAL INFO

Title: 000188315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117900
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: -686.375073562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1848 -0.6054 0.1272 5.2216

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0411 -77.1027 -70.9582 -0.7359 -8.3631 -5.6606

JOB |

Energies

Energy Value Units
SCF Done: -686.375093490 Eh
Zero-point correction 0.190117 Eh
Thermal correction to Energy 0.202785 Eh
Thermal correction to Enthalpy 0.203729 Eh
Thermal correction to Gibbs Free Energy 0.150833 Eh
Sum of electronic and zero-point Energies -686.184977 Eh
Sum of electronic and thermal Energies -686.172308 Eh
Sum of electronic and thermal Enthalpies -686.171364 Eh
Sum of electronic and thermal Free Energies -686.224260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0967 0.3845 1.0693 5.2219

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5357 -71.5247 -76.9793 -8.9080 1.5761 4.8109

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