GENERAL INFO

Title: /Suggested_Synthesis_Theosilane T1_without_NMe3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fianchini, Mauro
Formula: C12H10Cl4Si2
Calculation type: Single point Structure
Method(s): RM062X - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -2883.22307189 Eh
Zero-point correction 0.191179 Eh
Thermal correction to Energy 0.209758 Eh
Thermal correction to Enthalpy 0.210702 Eh
Thermal correction to Gibbs Free Energy 0.140619 Eh
Sum of electronic and zero-point Energies -2883.031893 Eh
Sum of electronic and thermal Energies -2883.013314 Eh
Sum of electronic and thermal Enthalpies -2883.012370 Eh
Sum of electronic and thermal Free Energies -2883.082453 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6862 -0.6602 -0.5883 2.8280

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1823 -148.8166 -132.5908 -4.5594 16.1070 -5.6065

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