ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 1

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2335.47766122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0582 0.0370 0.2176 0.2283

Quadrupole moment

XX YY ZZ XY XZ YZ
-457.4923 -420.0259 -366.2148 23.7733 -34.5308 -71.2345

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Energies

Energy Value Units
SCF Done: -2335.47766122 Eh
Zero-point correction 0.157595 Eh
Thermal correction to Energy 0.195242 Eh
Thermal correction to Enthalpy 0.196186 Eh
Thermal correction to Gibbs Free Energy 0.089301 Eh
Sum of electronic and zero-point Energies -2335.320066 Eh
Sum of electronic and thermal Energies -2335.282419 Eh
Sum of electronic and thermal Enthalpies -2335.281475 Eh
Sum of electronic and thermal Free Energies -2335.388361 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0582 0.0370 0.2176 0.2283

Quadrupole moment

XX YY ZZ XY XZ YZ
-457.4922 -420.0258 -366.2148 23.7733 -34.5308 -71.2345

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