GENERAL INFO

Title: 000024310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16754
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: -686.347909835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7997 -0.9724 -0.7890 1.4858

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8990 -68.3163 -68.3794 2.0247 -2.6451 10.7237

JOB |

Energies

Energy Value Units
SCF Done: -686.347928087 Eh
Zero-point correction 0.190456 Eh
Thermal correction to Energy 0.202828 Eh
Thermal correction to Enthalpy 0.203772 Eh
Thermal correction to Gibbs Free Energy 0.153105 Eh
Sum of electronic and zero-point Energies -686.157472 Eh
Sum of electronic and thermal Energies -686.145100 Eh
Sum of electronic and thermal Enthalpies -686.144156 Eh
Sum of electronic and thermal Free Energies -686.194823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7592 1.0492 -0.7285 1.4859

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0514 -66.3430 -70.2110 2.3116 2.3201 -10.4336

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