GENERAL INFO

Title: 000143910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Cl 12 Si 6
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: -7256.12625416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0001 -0.0001 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.7044 -248.7103 -250.4065 0.0252 -0.0499 -0.0476

JOB |

Energies

Energy Value Units
SCF Done: -7256.12623491 Eh
Zero-point correction 0.025155 Eh
Thermal correction to Energy 0.055185 Eh
Thermal correction to Enthalpy 0.056129 Eh
Thermal correction to Gibbs Free Energy -0.044625 Eh
Sum of electronic and zero-point Energies -7256.101080 Eh
Sum of electronic and thermal Energies -7256.071050 Eh
Sum of electronic and thermal Enthalpies -7256.070106 Eh
Sum of electronic and thermal Free Energies -7256.170860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0002 0.0001 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.7315 -248.6849 -250.4078 -0.0054 -0.0058 0.0633

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