ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group

Full point group C1 NOp 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii SMD-Coulomb.
Solvent CycloHexanone
Eps= 15.619000
Eps(inf)= 2.104530

JOB |

Energies

Energy Value Units
SCF Done: -2601.66394332 Eh

Energy Value Units
HF -2601.6639433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6824 2.3780 -0.2302 2.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.2843 -324.6922 -319.3001 -16.0435 -33.1601 17.6171

Report data Creative Commons License
This HTML file Creative Commons License