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

JOB |

Energies

Energy Value Units
SCF Done: -1410.03311756 Eh

Spin

S^2

S**2 before annihilation = 0.7774

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.8234 -1.4935 27.7677 33.0296

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.6796 -208.1116 -211.9154 -9.8752 57.0581 -79.1026

JOB |

Energies

Energy Value Units
SCF Done: -1410.03311756 Eh
Zero-point correction 0.296704 Eh
Thermal correction to Energy 0.323889 Eh
Thermal correction to Enthalpy 0.324833 Eh
Thermal correction to Gibbs Free Energy 0.238463 Eh
Sum of electronic and zero-point Energies -1409.736414 Eh
Sum of electronic and thermal Energies -1409.709229 Eh
Sum of electronic and thermal Enthalpies -1409.708284 Eh
Sum of electronic and thermal Free Energies -1409.794655 Eh

Spin

S^2

S**2 before annihilation = 0.7774

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.8234 -1.4935 27.7677 33.0296

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.6796 -208.1116 -211.9154 -9.8752 57.0581 -79.1026

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