GENERAL INFO

Title: 000083497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Cl 6 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: -3338.71784941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 -0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4204 -107.8948 -107.8949 0.0003 -0.0020 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -3338.71783363 Eh
Zero-point correction 0.010398 Eh
Thermal correction to Energy 0.022831 Eh
Thermal correction to Enthalpy 0.023775 Eh
Thermal correction to Gibbs Free Energy -0.033055 Eh
Sum of electronic and zero-point Energies -3338.707435 Eh
Sum of electronic and thermal Energies -3338.695003 Eh
Sum of electronic and thermal Enthalpies -3338.694058 Eh
Sum of electronic and thermal Free Energies -3338.750888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 -0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4202 -107.8961 -107.8936 0.0015 -0.0003 0.0000

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