GENERAL INFO

Title: /Suggested_Synthesis_Theosilane H2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fianchini, Mauro
Formula: H2
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: -1.16787375408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.9661 -1.8239 -1.8715 -0.1646 0.1482 -0.2254

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