ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -8 1

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: -1772.70263652 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-106.5725 -375.2954 -245.1194 460.7471

Quadrupole moment

XX YY ZZ XY XZ YZ
-772.9460 -4142.4259 -2040.6621 -1040.6096 -679.3834 -2393.8620

JOB |

Energies

Energy Value Units
SCF Done: -1772.70263652 Eh
Zero-point correction 0.060771 Eh
Thermal correction to Energy 0.089581 Eh
Thermal correction to Enthalpy 0.090525 Eh
Thermal correction to Gibbs Free Energy 0.004751 Eh
Sum of electronic and zero-point Energies -1772.641865 Eh
Sum of electronic and thermal Energies -1772.613056 Eh
Sum of electronic and thermal Enthalpies -1772.612112 Eh
Sum of electronic and thermal Free Energies -1772.697886 Eh

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
-106.5725 -375.2954 -245.1194 460.7471

Quadrupole moment

XX YY ZZ XY XZ YZ
-773.9870 -4143.5424 -2041.8429 -1040.6610 -679.4993 -2393.9611

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