GENERAL INFO

Title: 000014304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Cl 2 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: -1519.78946718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3173 3.5156 -0.0206 4.2107

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6209 -84.1280 -96.4616 7.9231 -0.0591 -0.1098

JOB |

Energies

Energy Value Units
SCF Done: -1519.78951826 Eh
Zero-point correction 0.157995 Eh
Thermal correction to Energy 0.169748 Eh
Thermal correction to Enthalpy 0.170692 Eh
Thermal correction to Gibbs Free Energy 0.119017 Eh
Sum of electronic and zero-point Energies -1519.631523 Eh
Sum of electronic and thermal Energies -1519.619771 Eh
Sum of electronic and thermal Enthalpies -1519.618827 Eh
Sum of electronic and thermal Free Energies -1519.670501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6457 3.2759 -0.0079 4.2109

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0705 -81.1885 -96.4619 5.7252 -0.0403 -0.1007

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