GENERAL INFO

Title: 000104812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: 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: -4 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -588.947654400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.0005 0.0004 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0171 -70.0176 -70.0245 -0.0019 0.0009 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -588.947644210 Eh
Zero-point correction 0.009794 Eh
Thermal correction to Energy 0.015024 Eh
Thermal correction to Enthalpy 0.015968 Eh
Thermal correction to Gibbs Free Energy -0.018884 Eh
Sum of electronic and zero-point Energies -588.937850 Eh
Sum of electronic and thermal Energies -588.932621 Eh
Sum of electronic and thermal Enthalpies -588.931676 Eh
Sum of electronic and thermal Free Energies -588.966528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0001 -0.0001 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0256 -70.0183 -70.0153 0.0000 0.0001 0.0002

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