ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 2

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: -861.698599367 Eh

Energy Value Units
HF -861.6985994 Eh

Spin

S^2

S**2 before annihilation = 0.7627

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0659 9.1698 -2.1850 10.2660

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9002 -5.3256 -67.1799 14.6544 -6.4555 -3.8877

Report data Creative Commons License
This HTML file Creative Commons License