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: -1331.38646854 Eh

Spin

S^2

S**2 before annihilation = 0.7969

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.0083 -2.1875 25.3323 31.7463

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.2757 -201.2911 -208.6849 -21.7477 56.5588 -59.0901

JOB |

Energies

Energy Value Units
SCF Done: -1331.38646854 Eh
Zero-point correction 0.240749 Eh
Thermal correction to Energy 0.264935 Eh
Thermal correction to Enthalpy 0.265879 Eh
Thermal correction to Gibbs Free Energy 0.185527 Eh
Sum of electronic and zero-point Energies -1331.145720 Eh
Sum of electronic and thermal Energies -1331.121534 Eh
Sum of electronic and thermal Enthalpies -1331.120590 Eh
Sum of electronic and thermal Free Energies -1331.200942 Eh

Spin

S^2

S**2 before annihilation = 0.7969

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.9531 0.7933 24.9402 30.7402

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.6799 -202.5702 -209.8719 -9.2621 54.3620 -68.4268

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