ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -10 16

Full point group

Full point group C1 NOp 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -7288.80277619 Eh

Spin

S^2

S**2 before annihilation = 63.7785

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.4099 -2.9889 -5.1629 18.4036

Quadrupole moment

XX YY ZZ XY XZ YZ
-2168.8722 -1433.9088 -1468.9834 35.2353 4.4717 -2.0109

JOB |

Energies

Energy Value Units
SCF Done: -7288.80277618 Eh
Zero-point correction 0.317234 Eh
Thermal correction to Energy 0.430765 Eh
Thermal correction to Enthalpy 0.431709 Eh
Thermal correction to Gibbs Free Energy 0.177608 Eh
Sum of electronic and zero-point Energies -7288.485542 Eh
Sum of electronic and thermal Energies -7288.372012 Eh
Sum of electronic and thermal Enthalpies -7288.371067 Eh
Sum of electronic and thermal Free Energies -7288.625168 Eh

Spin

S^2

S**2 before annihilation = 63.7785

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.4099 -2.9889 -5.1629 18.4036

Quadrupole moment

XX YY ZZ XY XZ YZ
-2168.8722 -1433.9088 -1468.9834 35.2353 4.4717 -2.0109

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