GENERAL INFO

Title: 000141771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 Cl 3 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: -2269.72439484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1875 -0.2157 -0.0009 5.1920

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4600 -111.6835 -120.1194 2.5221 -0.0144 -0.0242

JOB |

Energies

Energy Value Units
SCF Done: -2269.72438338 Eh
Zero-point correction 0.165982 Eh
Thermal correction to Energy 0.182099 Eh
Thermal correction to Enthalpy 0.183043 Eh
Thermal correction to Gibbs Free Energy 0.119800 Eh
Sum of electronic and zero-point Energies -2269.558401 Eh
Sum of electronic and thermal Energies -2269.542285 Eh
Sum of electronic and thermal Enthalpies -2269.541340 Eh
Sum of electronic and thermal Free Energies -2269.604583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1847 0.2755 -0.0003 5.1920

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6617 -111.6330 -120.1196 2.5088 0.0039 -0.0039

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