ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 5

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: -1380.27100339 Eh

Energy Value Units
HF -1380.2710034 Eh

Spin

S^2

S**2 before annihilation = 6.0229

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7478 -9.1555 3.5622 11.9183

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1885 -202.0385 -151.8488 -3.3489 -5.7201 1.0223

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