ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 2

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: -2337.27899309 Eh

Spin

S^2

S**2 before annihilation = 0.7525

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0879 1.1631 -1.6004 1.9803

Quadrupole moment

XX YY ZZ XY XZ YZ
-434.8756 -423.1213 -365.5568 7.6475 -14.4087 -83.5765

JOB |

Energies

Energy Value Units
SCF Done: -2337.27899309 Eh
Zero-point correction 0.183292 Eh
Thermal correction to Energy 0.224140 Eh
Thermal correction to Enthalpy 0.225085 Eh
Thermal correction to Gibbs Free Energy 0.110516 Eh
Sum of electronic and zero-point Energies -2337.095701 Eh
Sum of electronic and thermal Energies -2337.054853 Eh
Sum of electronic and thermal Enthalpies -2337.053909 Eh
Sum of electronic and thermal Free Energies -2337.168477 Eh

Spin

S^2

S**2 before annihilation = 0.7525

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0879 1.1631 -1.6004 1.9803

Quadrupole moment

XX YY ZZ XY XZ YZ
-434.8757 -423.1214 -365.5568 7.6475 -14.4087 -83.5765

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