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: -2337.26968539 Eh

Spin

S^2

S**2 before annihilation = 0.7529

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8998 -0.4405 0.7492 4.9762

Quadrupole moment

XX YY ZZ XY XZ YZ
-439.1268 -414.4459 -366.0050 5.7026 -11.8212 -79.0394

JOB |

Energies

Energy Value Units
SCF Done: -2337.26968539 Eh
Zero-point correction 0.181581 Eh
Thermal correction to Energy 0.222371 Eh
Thermal correction to Enthalpy 0.223315 Eh
Thermal correction to Gibbs Free Energy 0.110080 Eh
Sum of electronic and zero-point Energies -2337.088104 Eh
Sum of electronic and thermal Energies -2337.047315 Eh
Sum of electronic and thermal Enthalpies -2337.046370 Eh
Sum of electronic and thermal Free Energies -2337.159605 Eh

Spin

S^2

S**2 before annihilation = 0.7529

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8998 -0.4405 0.7492 4.9762

Quadrupole moment

XX YY ZZ XY XZ YZ
-439.1268 -414.4459 -366.0050 5.7026 -11.8212 -79.0394

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