GENERAL INFO

Title: 000000349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5130
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: -685.138475209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4147 1.5045 1.0583 3.0355

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1213 -70.5376 -67.8836 2.7815 -3.5205 -4.0371

JOB |

Energies

Energy Value Units
SCF Done: -685.138491933 Eh
Zero-point correction 0.165980 Eh
Thermal correction to Energy 0.178589 Eh
Thermal correction to Enthalpy 0.179533 Eh
Thermal correction to Gibbs Free Energy 0.127742 Eh
Sum of electronic and zero-point Energies -684.972512 Eh
Sum of electronic and thermal Energies -684.959903 Eh
Sum of electronic and thermal Enthalpies -684.958959 Eh
Sum of electronic and thermal Free Energies -685.010750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3302 -1.7210 -0.9071 3.0355

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0955 -71.6404 -67.2483 -2.7944 4.0747 -3.4584

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