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 SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1578.46802840 Eh

Energy Value Units
HF -1578.4680284 Eh

Spin

S^2

S**2 before annihilation = 0.7543

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1697 15.5865 -1.2721 17.2035

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6008 -167.9773 -174.7534 5.9570 2.3685 27.1045

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