GENERAL INFO

Title: 000144571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Cl 8 Si 4
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: -4837.39532807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -0.0011 0.0116 0.0117

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5901 -163.5832 -166.8497 -0.0086 0.0052 -0.0104

JOB |

Energies

Energy Value Units
SCF Done: -4837.39541225 Eh
Zero-point correction 0.016298 Eh
Thermal correction to Energy 0.035777 Eh
Thermal correction to Enthalpy 0.036722 Eh
Thermal correction to Gibbs Free Energy -0.037921 Eh
Sum of electronic and zero-point Energies -4837.379114 Eh
Sum of electronic and thermal Energies -4837.359635 Eh
Sum of electronic and thermal Enthalpies -4837.358691 Eh
Sum of electronic and thermal Free Energies -4837.433333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0014 -0.0116 0.0117

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5952 -163.5765 -166.8487 0.0000 0.0002 -0.0074

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