ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -4 1

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -5546.14293477 Eh
Zero-point correction 0.622961 Eh
Thermal correction to Energy 0.708334 Eh
Thermal correction to Enthalpy 0.709278 Eh
Thermal correction to Gibbs Free Energy 0.505073 Eh
Sum of electronic and zero-point Energies -5545.519974 Eh
Sum of electronic and thermal Energies -5545.434601 Eh
Sum of electronic and thermal Enthalpies -5545.433656 Eh
Sum of electronic and thermal Free Energies -5545.637862 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.4537 -7.2321 -21.6924 28.7662

Quadrupole moment

XX YY ZZ XY XZ YZ
-902.2596 -922.0494 -793.1949 3.7913 76.4161 -27.7635

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