ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -5 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: -2334.11032924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6569 5.3885 -7.9376 9.9549

Quadrupole moment

XX YY ZZ XY XZ YZ
-538.8307 -493.5440 -425.6290 29.2481 -42.9077 -87.5148

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Energies

Energy Value Units
SCF Done: -2334.11032924 Eh
Zero-point correction 0.117697 Eh
Thermal correction to Energy 0.154796 Eh
Thermal correction to Enthalpy 0.155740 Eh
Thermal correction to Gibbs Free Energy 0.050151 Eh
Sum of electronic and zero-point Energies -2333.992632 Eh
Sum of electronic and thermal Energies -2333.955533 Eh
Sum of electronic and thermal Enthalpies -2333.954589 Eh
Sum of electronic and thermal Free Energies -2334.060178 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6569 5.3885 -7.9376 9.9550

Quadrupole moment

XX YY ZZ XY XZ YZ
-538.8306 -493.5440 -425.6289 29.2481 -42.9077 -87.5147

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