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: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1042.17575836 Eh

Energy Value Units
HF -1042.1757584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6749 -0.0002 0.0006 3.6749

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2370 -55.4844 -67.6581 -0.0002 -0.0010 0.0029

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