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: -2336.10393073 Eh

Spin

S^2

S**2 before annihilation = 0.7523

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6834 3.2803 -3.1377 9.7983

Quadrupole moment

XX YY ZZ XY XZ YZ
-449.7118 -419.9771 -364.3821 16.9688 -25.5696 -76.6667

JOB |

Energies

Energy Value Units
SCF Done: -2336.10393073 Eh
Zero-point correction 0.164925 Eh
Thermal correction to Energy 0.204248 Eh
Thermal correction to Enthalpy 0.205193 Eh
Thermal correction to Gibbs Free Energy 0.093973 Eh
Sum of electronic and zero-point Energies -2335.939006 Eh
Sum of electronic and thermal Energies -2335.899682 Eh
Sum of electronic and thermal Enthalpies -2335.898738 Eh
Sum of electronic and thermal Free Energies -2336.009957 Eh

Spin

S^2

S**2 before annihilation = 0.7523

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6834 3.2803 -3.1377 9.7983

Quadrupole moment

XX YY ZZ XY XZ YZ
-449.7118 -419.9772 -364.3821 16.9688 -25.5696 -76.6667

Report data Creative Commons License
This HTML file Creative Commons License