ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group

Full point group C1 NOp 1

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1441.16226147 Eh

Energy Value Units
HF -1441.1622615 Eh

Spin

S^2

S**2 before annihilation = 0.9153

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9672 8.4072 -2.2508 14.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8762 -134.6733 -211.2469 10.5621 -1.5476 -18.6999

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