GENERAL INFO

Title: 000014942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 4 O 4 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: -592.432646647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0105 -0.0013 0.0024 0.0108

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7591 -33.8340 -34.1437 -0.0214 -0.0585 -0.1505

JOB |

Energies

Energy Value Units
SCF Done: -592.432649903 Eh
Zero-point correction 0.055036 Eh
Thermal correction to Energy 0.062382 Eh
Thermal correction to Enthalpy 0.063326 Eh
Thermal correction to Gibbs Free Energy 0.024809 Eh
Sum of electronic and zero-point Energies -592.377614 Eh
Sum of electronic and thermal Energies -592.370268 Eh
Sum of electronic and thermal Enthalpies -592.369324 Eh
Sum of electronic and thermal Free Energies -592.407841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0092 -0.0058 0.0012 0.0109

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7695 -33.7680 -34.2013 -0.0079 0.0717 -0.0084

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