GENERAL INFO

Title: 000194024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -685.152256896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3173 -0.4473 -2.7664 3.0965

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8695 -80.3832 -74.2656 1.5719 11.8314 -7.9448

JOB |

Energies

Energy Value Units
SCF Done: -685.152226350 Eh
Zero-point correction 0.164900 Eh
Thermal correction to Energy 0.178068 Eh
Thermal correction to Enthalpy 0.179012 Eh
Thermal correction to Gibbs Free Energy 0.123128 Eh
Sum of electronic and zero-point Energies -684.987327 Eh
Sum of electronic and thermal Energies -684.974159 Eh
Sum of electronic and thermal Enthalpies -684.973215 Eh
Sum of electronic and thermal Free Energies -685.029098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4121 -2.3190 -1.4884 3.0964

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9705 -79.6330 -72.1038 13.9730 3.6595 4.3057

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