GENERAL INFO

Title: 000081696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52795
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: -686.339369004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0551 2.2922 2.4028 3.4843

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2157 -69.5291 -69.1923 7.9970 6.3097 3.3980

JOB |

Energies

Energy Value Units
SCF Done: -686.339465744 Eh
Zero-point correction 0.189561 Eh
Thermal correction to Energy 0.202464 Eh
Thermal correction to Enthalpy 0.203408 Eh
Thermal correction to Gibbs Free Energy 0.151339 Eh
Sum of electronic and zero-point Energies -686.149905 Eh
Sum of electronic and thermal Energies -686.137002 Eh
Sum of electronic and thermal Enthalpies -686.136058 Eh
Sum of electronic and thermal Free Energies -686.188127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8759 2.2492 2.5130 3.4844

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2398 -70.0356 -69.8002 8.0285 6.5275 2.7740

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