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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -26380.0883161 Eh

Energy Value Units
HF -26380.0883161 Eh

Spin

S^2

S**2 before annihilation = 2.0134

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5790 -6.3499 0.9568 6.4477

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.6730 -331.4626 -338.6390 38.0625 -4.6324 13.4738

Report data Creative Commons License
This HTML file Creative Commons License