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

JOB |

Energies

Energy Value Units
SCF Done: -2869.84225742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-122.6318 21.6784 85.0983 150.8318

Quadrupole moment

XX YY ZZ XY XZ YZ
-1081.3942 -555.2298 -768.6961 122.4420 458.4586 -31.1549

JOB |

Energies

Energy Value Units
SCF Done: -2869.84225742 Eh
Zero-point correction 0.132415 Eh
Thermal correction to Energy 0.172943 Eh
Thermal correction to Enthalpy 0.173887 Eh
Thermal correction to Gibbs Free Energy 0.069313 Eh
Sum of electronic and zero-point Energies -2869.709842 Eh
Sum of electronic and thermal Energies -2869.669315 Eh
Sum of electronic and thermal Enthalpies -2869.668371 Eh
Sum of electronic and thermal Free Energies -2869.772945 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-122.6318 21.6784 85.0983 150.8318

Quadrupole moment

XX YY ZZ XY XZ YZ
-1081.3942 -555.2297 -768.6959 122.4420 458.4585 -31.1549

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