GENERAL INFO

Title: 000081982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52570
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: -686.366981048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7416 1.0923 -0.1340 6.8308

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9634 -70.1309 -69.7463 8.8271 0.2266 -3.4024

JOB |

Energies

Energy Value Units
SCF Done: -686.366983704 Eh
Zero-point correction 0.187325 Eh
Thermal correction to Energy 0.201004 Eh
Thermal correction to Enthalpy 0.201948 Eh
Thermal correction to Gibbs Free Energy 0.147437 Eh
Sum of electronic and zero-point Energies -686.179658 Eh
Sum of electronic and thermal Energies -686.165979 Eh
Sum of electronic and thermal Enthalpies -686.165035 Eh
Sum of electronic and thermal Free Energies -686.219546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7285 1.1118 -0.3897 6.8308

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0631 -69.9668 -69.7406 9.0944 0.4778 -3.8001

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