ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -13 5 1 5 1 5

QM/MM section

JOB |

Energies

Energy Value Units
SCF Done: -4234.42340073 Eh
low model -1.587982968511 Eh
high model -3967.874730765131 Eh
low real -19.952775125088 Eh
Oniom : Extrapolated energy -3986.239522921708 Eh

Energy Value Units
HF -268.1366529 Eh

Spin

S^2

S**2 before annihilation = 6.0566

Dipole moment (Debye)

Dipole moment

X Y Z Total
-192.4482 52.9544 -135.4719 241.2325

Quadrupole moment

XX YY ZZ XY XZ YZ
-11493.6851 -12151.6277 -11135.0678 2705.7092 2641.1381 -2805.5605

Report data Creative Commons License
This HTML file Creative Commons License