GENERAL INFO

Title: /Suggested_Synthesis_Theosilane LiPh
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fianchini, Mauro
Formula: C6H5Li
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: -239.131291011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -7.3731 7.3731

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3848 -43.3200 -3.9881 0.0000 0.0000 0.0000

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