ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 0 1 1

Full point group

Full point group C1 NOp 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1397.13542538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4080 10.8508 1.9673 14.4956

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8762 -205.0651 -158.4457 -0.5373 14.8785 3.9564

Report data Creative Commons License
This HTML file Creative Commons License