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: -1179.85402703 Eh

Spin

S^2

S**2 before annihilation = 0.7530

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1897 4.3734 -0.2730 8.4198

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4390 -235.8871 -189.2020 -20.8814 -17.2774 -52.4861

JOB |

Energies

Energy Value Units
SCF Done: -1179.85402703 Eh
Zero-point correction 0.216837 Eh
Thermal correction to Energy 0.235821 Eh
Thermal correction to Enthalpy 0.236766 Eh
Thermal correction to Gibbs Free Energy 0.168733 Eh
Sum of electronic and zero-point Energies -1179.637190 Eh
Sum of electronic and thermal Energies -1179.618206 Eh
Sum of electronic and thermal Enthalpies -1179.617261 Eh
Sum of electronic and thermal Free Energies -1179.685294 Eh

Spin

S^2

S**2 before annihilation = 0.7530

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5377 4.7292 -0.8258 8.1110

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2928 -245.0576 -192.9371 -16.8985 -12.9809 -65.1174

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