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: -7162.55430246 Eh
Zero-point correction 0.306179 Eh
Thermal correction to Energy 0.417640 Eh
Thermal correction to Enthalpy 0.418584 Eh
Thermal correction to Gibbs Free Energy 0.168894 Eh
Sum of electronic and zero-point Energies -7162.248123 Eh
Sum of electronic and thermal Energies -7162.136663 Eh
Sum of electronic and thermal Enthalpies -7162.135718 Eh
Sum of electronic and thermal Free Energies -7162.385409 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 30.2831

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.1602 -5.7300 -1.1795 17.1865

Quadrupole moment

XX YY ZZ XY XZ YZ
-2066.5592 -1433.0783 -1453.2095 10.9793 3.3697 3.1246

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