ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 3

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent DiPhenylEther
Eps= 3.730000
Eps(inf)= 2.492294

JOB |

Energies

Energy Value Units
SCF Done: -3434.55927067 Eh

Energy Value Units
HF -3434.5592707 Eh

Spin

S^2

S**2 before annihilation = 3.5897

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9628 1.3318 -5.3870 13.1872

Quadrupole moment

XX YY ZZ XY XZ YZ
-380.8199 -330.3978 -276.9798 57.5382 16.7032 -27.5356

Report data Creative Commons License
This HTML file Creative Commons License