ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: -6 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -3709.80230067 Eh
Zero-point correction 0.161175 Eh
Thermal correction to Energy 0.219631 Eh
Thermal correction to Enthalpy 0.220576 Eh
Thermal correction to Gibbs Free Energy 0.071984 Eh
Sum of electronic and zero-point Energies -3709.641126 Eh
Sum of electronic and thermal Energies -3709.582669 Eh
Sum of electronic and thermal Enthalpies -3709.581725 Eh
Sum of electronic and thermal Free Energies -3709.730317 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-186.2134 -363.4099 -1.0730 408.3422

Quadrupole moment

XX YY ZZ XY XZ YZ
-2161.2374 -5279.5758 -959.6268 -2265.6058 280.9150 -92.2707

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