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: -2601.66019371 Eh

Energy Value Units
HF -2601.6601937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3987 5.7610 -3.2058 6.6049

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.2062 -332.3328 -328.8690 17.0671 38.4851 16.0415

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