GENERAL INFO

Title: 000075631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 Cl 6 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: -3417.25390889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0162 0.0001 0.0162

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5462 -122.0402 -120.6605 0.0018 1.5724 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -3417.25389860 Eh
Zero-point correction 0.066099 Eh
Thermal correction to Energy 0.081014 Eh
Thermal correction to Enthalpy 0.081959 Eh
Thermal correction to Gibbs Free Energy 0.018857 Eh
Sum of electronic and zero-point Energies -3417.187799 Eh
Sum of electronic and thermal Energies -3417.172884 Eh
Sum of electronic and thermal Enthalpies -3417.171940 Eh
Sum of electronic and thermal Free Energies -3417.235042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0162 -0.0001 0.0162

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5331 -122.0404 -120.6737 -0.0002 1.6374 0.0002

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