ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -7 1

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

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Energies

Energy Value Units
SCF Done: -2333.11271789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7171 -0.5453 2.3554 5.3005

Quadrupole moment

XX YY ZZ XY XZ YZ
-588.5474 -547.1712 -472.5848 32.2514 -48.7672 -98.6322

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Energies

Energy Value Units
SCF Done: -2333.11271789 Eh
Zero-point correction 0.093034 Eh
Thermal correction to Energy 0.129286 Eh
Thermal correction to Enthalpy 0.130230 Eh
Thermal correction to Gibbs Free Energy 0.026351 Eh
Sum of electronic and zero-point Energies -2333.019684 Eh
Sum of electronic and thermal Energies -2332.983432 Eh
Sum of electronic and thermal Enthalpies -2332.982487 Eh
Sum of electronic and thermal Free Energies -2333.086367 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7170 -0.5453 2.3554 5.3005

Quadrupole moment

XX YY ZZ XY XZ YZ
-588.5474 -547.1711 -472.5848 32.2513 -48.7672 -98.6322

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