GENERAL INFO

Title: /Suggested_Synthesis_Theosilane Theosilane
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fianchini, Mauro
Formula: C8H10O2Si
Calculation type: Geometry optimization Minimum
Method(s): RM062X - Grimme-D3

ATOM INFO

Atomic coordinates [Å] (optimized)

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: -750.880122136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4067 -0.2824 -1.0602 1.1701

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3200 -78.9675 -64.9558 1.9745 0.0528 2.1509

Report data Creative Commons License
This HTML file Creative Commons License