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: -765.292416661 Eh

Energy Value Units
HF -765.2924167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1481 2.3956 -0.9263 3.3484

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8475 -71.8217 -66.4986 -2.4107 1.0654 -0.6309

Report data Creative Commons License
This HTML file Creative Commons License