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: -7162.52404161 Eh
Zero-point correction 0.303246 Eh
Thermal correction to Energy 0.413864 Eh
Thermal correction to Enthalpy 0.414808 Eh
Thermal correction to Gibbs Free Energy 0.166867 Eh
Sum of electronic and zero-point Energies -7162.220796 Eh
Sum of electronic and thermal Energies -7162.110178 Eh
Sum of electronic and thermal Enthalpies -7162.109233 Eh
Sum of electronic and thermal Free Energies -7162.357174 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 30.6296

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4188 -1.8917 -0.5639 9.6234

Quadrupole moment

XX YY ZZ XY XZ YZ
-2078.0868 -1417.6162 -1460.9233 12.8565 1.0803 4.6586

Report data Creative Commons License
This HTML file Creative Commons License