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 SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -151.895544104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
28.1788 -21.2399 0.0000 35.2871

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7291 -64.4460 -19.7811 58.7821 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -151.895544104 Eh
Zero-point correction 0.019573 Eh
Thermal correction to Energy 0.024217 Eh
Thermal correction to Enthalpy 0.025161 Eh
Thermal correction to Gibbs Free Energy -0.005036 Eh
Sum of electronic and zero-point Energies -151.875971 Eh
Sum of electronic and thermal Energies -151.871328 Eh
Sum of electronic and thermal Enthalpies -151.870383 Eh
Sum of electronic and thermal Free Energies -151.900580 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
28.1788 -21.2399 0.0000 35.2871

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7291 -64.4460 -19.7811 58.7821 0.0000 0.0000

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