ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 2

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: -776.244997899 Eh

Energy Value Units
HF -776.2449979 Eh

Spin

S^2

S**2 before annihilation = 0.7525

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6664 0.0326 0.0364 7.6665

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5481 -49.5838 -49.6565 0.0707 0.0295 -0.0099

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