GENERAL INFO

Title: /Suggested_Synthesis_Theosilane AlH3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fianchini, Mauro
Formula: H3Al
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: -244.168886795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0023 0.0057 0.0062

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.2178 -15.8002 -14.3187 -0.4865 -0.6093 3.1601

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