GENERAL INFO

Title: 000087447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55901
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: -3417.24587730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0314 2.3672 1.3172 2.7092

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9969 -118.0873 -120.1266 -0.2235 0.0963 1.0975

JOB |

Energies

Energy Value Units
SCF Done: -3417.24593723 Eh
Zero-point correction 0.065739 Eh
Thermal correction to Energy 0.080712 Eh
Thermal correction to Enthalpy 0.081656 Eh
Thermal correction to Gibbs Free Energy 0.020032 Eh
Sum of electronic and zero-point Energies -3417.180198 Eh
Sum of electronic and thermal Energies -3417.165225 Eh
Sum of electronic and thermal Enthalpies -3417.164281 Eh
Sum of electronic and thermal Free Energies -3417.225905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0177 -2.0554 -1.7651 2.7093

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9967 -118.1610 -119.3223 -0.0648 0.1988 1.7678

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