GENERAL INFO

Title: 000061566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 2 O 5 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: -955.677162804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5699 4.5156 -0.1832 5.7592

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3755 -56.3226 -48.3801 -8.2906 0.0874 0.0562

JOB |

Energies

Energy Value Units
SCF Done: -955.677169658 Eh
Zero-point correction 0.039935 Eh
Thermal correction to Energy 0.048531 Eh
Thermal correction to Enthalpy 0.049476 Eh
Thermal correction to Gibbs Free Energy 0.005799 Eh
Sum of electronic and zero-point Energies -955.637235 Eh
Sum of electronic and thermal Energies -955.628638 Eh
Sum of electronic and thermal Enthalpies -955.627694 Eh
Sum of electronic and thermal Free Energies -955.671371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4917 4.5799 0.0247 5.7592

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6158 -55.7289 -48.3839 8.1192 0.0093 -0.0035

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