GENERAL INFO

Title: 000078276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 Cl 4 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: -2498.43580528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.0006 -0.0022 0.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9128 -91.6303 -101.5787 12.8043 0.0403 0.0315

JOB |

Energies

Energy Value Units
SCF Done: -2498.43581219 Eh
Zero-point correction 0.081368 Eh
Thermal correction to Energy 0.094868 Eh
Thermal correction to Enthalpy 0.095812 Eh
Thermal correction to Gibbs Free Energy 0.038448 Eh
Sum of electronic and zero-point Energies -2498.354444 Eh
Sum of electronic and thermal Energies -2498.340944 Eh
Sum of electronic and thermal Enthalpies -2498.340000 Eh
Sum of electronic and thermal Free Energies -2498.397365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 0.0022 0.0008 0.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8543 -101.5771 -83.6899 -0.0024 9.9333 -0.0044

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