ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 3

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: -2337.81787444 Eh

Spin

S^2

S**2 before annihilation = 2.0049

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5527 10.5354 1.3349 10.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
-440.3213 -406.4632 -368.8428 20.8373 -5.2501 -74.1993

JOB |

Energies

Energy Value Units
SCF Done: -2337.81787444 Eh
Zero-point correction 0.187402 Eh
Thermal correction to Energy 0.228459 Eh
Thermal correction to Enthalpy 0.229404 Eh
Thermal correction to Gibbs Free Energy 0.114440 Eh
Sum of electronic and zero-point Energies -2337.630472 Eh
Sum of electronic and thermal Energies -2337.589415 Eh
Sum of electronic and thermal Enthalpies -2337.588471 Eh
Sum of electronic and thermal Free Energies -2337.703434 Eh

Spin

S^2

S**2 before annihilation = 2.0049

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5527 10.5354 1.3349 10.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
-440.3213 -406.4632 -368.8429 20.8373 -5.2501 -74.1993

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