GENERAL INFO

Title: 000024816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Cl 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: -2129.36098789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0017 -0.0021 0.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2919 -66.2932 -66.2922 0.0003 -0.0008 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -2129.36099248 Eh
Zero-point correction 0.006162 Eh
Thermal correction to Energy 0.013160 Eh
Thermal correction to Enthalpy 0.014104 Eh
Thermal correction to Gibbs Free Energy -0.027345 Eh
Sum of electronic and zero-point Energies -2129.354831 Eh
Sum of electronic and thermal Energies -2129.347832 Eh
Sum of electronic and thermal Enthalpies -2129.346888 Eh
Sum of electronic and thermal Free Energies -2129.388337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0008 -0.0024 0.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2927 -66.2926 -66.2922 -0.0003 0.0005 0.0012

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