ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Butanone
Eps= 18.246000
Eps(inf)= 1.901089

JOB |

Energies

Energy Value Units
SCF Done: -1838.31980234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3882 -2.1156 5.0059 7.6530

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.2775 -262.9233 -179.1939 -63.2682 8.9025 30.5320

Report data Creative Commons License
This HTML file Creative Commons License