ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: -10 11

Full point group

Full point group C1 NOp 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -7216.08430553 Eh
Zero-point correction 0.279083 Eh
Thermal correction to Energy 0.388331 Eh
Thermal correction to Enthalpy 0.389275 Eh
Thermal correction to Gibbs Free Energy 0.145770 Eh
Sum of electronic and zero-point Energies -7215.805223 Eh
Sum of electronic and thermal Energies -7215.695975 Eh
Sum of electronic and thermal Enthalpies -7215.695030 Eh
Sum of electronic and thermal Free Energies -7215.938536 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 30.0345

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5147 7.7514 0.0004 8.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
-2051.2332 -1439.8653 -1454.9807 28.3277 0.0001 0.0000

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