ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group

Full point group C1 NOp 1

Polarizable Continuum Model (PCM)

Model: C-PCM
Atomic radii UFF
Solvent Water
Eps= 4.000000
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1169.64168238 Eh

Energy Value Units
HF -1169.6416824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.7788 -3.7912 2.1604 15.4095

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7385 -139.1190 -131.1779 -7.2254 4.3890 1.9136

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