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

JOB |

Energies

Energy Value Units
SCF Done: -727.370051268 Eh

Energy Value Units
HF -727.3700513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3499 0.0636 -0.0225 8.3502

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4144 -99.5975 -99.5993 -0.2464 0.0743 -0.0007

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