GENERAL INFO

Title: 000061804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 6 O 7 Si 2
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: -1108.53585505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1480 -0.4329 2.9037 3.6377

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6260 -65.3581 -61.5736 2.7276 -3.1868 2.3819

JOB |

Energies

Energy Value Units
SCF Done: -1108.53584620 Eh
Zero-point correction 0.086864 Eh
Thermal correction to Energy 0.099468 Eh
Thermal correction to Enthalpy 0.100412 Eh
Thermal correction to Gibbs Free Energy 0.047584 Eh
Sum of electronic and zero-point Energies -1108.448982 Eh
Sum of electronic and thermal Energies -1108.436378 Eh
Sum of electronic and thermal Enthalpies -1108.435434 Eh
Sum of electronic and thermal Free Energies -1108.488262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1672 -2.7867 0.8781 3.6378

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5917 -64.7394 -62.8605 3.6108 0.9640 -2.9047

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