ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -5 3

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii UFF
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -4815.66532844 Eh
Zero-point correction 0.508042 Eh
Thermal correction to Energy 0.583816 Eh
Thermal correction to Enthalpy 0.584761 Eh
Thermal correction to Gibbs Free Energy 0.406155 Eh
Sum of electronic and zero-point Energies -4815.157286 Eh
Sum of electronic and thermal Energies -4815.081512 Eh
Sum of electronic and thermal Enthalpies -4815.080568 Eh
Sum of electronic and thermal Free Energies -4815.259174 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 2.0143

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9939 6.8514 -2.5394 7.5740

Quadrupole moment

XX YY ZZ XY XZ YZ
-791.4012 -796.4740 -806.4530 13.4625 0.6870 2.4561

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