GENERAL INFO

Title: 000151504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99365
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: -685.146605771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7091 -3.8119 -1.4659 4.1452

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0328 -68.8531 -72.5393 -0.8981 -1.3242 -1.0368

JOB |

Energies

Energy Value Units
SCF Done: -685.146570603 Eh
Zero-point correction 0.166387 Eh
Thermal correction to Energy 0.179001 Eh
Thermal correction to Enthalpy 0.179945 Eh
Thermal correction to Gibbs Free Energy 0.127681 Eh
Sum of electronic and zero-point Energies -684.980183 Eh
Sum of electronic and thermal Energies -684.967570 Eh
Sum of electronic and thermal Enthalpies -684.966625 Eh
Sum of electronic and thermal Free Energies -685.018889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9642 3.7000 1.6016 4.1455

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8406 -68.9444 -72.7108 0.9356 2.3267 -0.7307

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