GENERAL INFO

Title: 000082138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -1518.56045991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1938 3.6169 -1.9056 4.6396

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6650 -87.3458 -92.3464 6.3849 -1.5922 3.6948

JOB |

Energies

Energy Value Units
SCF Done: -1518.56045836 Eh
Zero-point correction 0.134860 Eh
Thermal correction to Energy 0.147012 Eh
Thermal correction to Enthalpy 0.147957 Eh
Thermal correction to Gibbs Free Energy 0.093446 Eh
Sum of electronic and zero-point Energies -1518.425598 Eh
Sum of electronic and thermal Energies -1518.413446 Eh
Sum of electronic and thermal Enthalpies -1518.412502 Eh
Sum of electronic and thermal Free Energies -1518.467012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3655 -1.8024 2.6371 4.6400

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4060 -83.7943 -89.1170 -3.6997 4.8759 -3.1924

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