GENERAL INFO

Title: 000014768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 2 O 3 Si 1
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: -515.996301764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7456 -2.4810 -1.7473 3.1248

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.0922 -40.0470 -25.6605 2.6518 4.2225 1.1026

JOB |

Energies

Energy Value Units
SCF Done: -515.996309997 Eh
Zero-point correction 0.029373 Eh
Thermal correction to Energy 0.034289 Eh
Thermal correction to Enthalpy 0.035233 Eh
Thermal correction to Gibbs Free Energy 0.001647 Eh
Sum of electronic and zero-point Energies -515.966937 Eh
Sum of electronic and thermal Energies -515.962021 Eh
Sum of electronic and thermal Enthalpies -515.961077 Eh
Sum of electronic and thermal Free Energies -515.994663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2338 1.5628 1.5270 3.1247

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.8926 -26.5973 -27.2356 8.9663 -3.3879 -2.2133

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