ATOM INFO

Atomic coordinates [â„«] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -6 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -3861.32460844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-199.6409 -359.6736 4.8771 411.3944

Quadrupole moment

XX YY ZZ XY XZ YZ
-2330.4124 -5194.9081 -963.0821 -2425.2438 300.5716 -31.9532

JOB |

Energies

Energy Value Units
SCF Done: -3861.32460844 Eh
Zero-point correction 0.185633 Eh
Thermal correction to Energy 0.246586 Eh
Thermal correction to Enthalpy 0.247530 Eh
Thermal correction to Gibbs Free Energy 0.093894 Eh
Sum of electronic and zero-point Energies -3861.138976 Eh
Sum of electronic and thermal Energies -3861.078022 Eh
Sum of electronic and thermal Enthalpies -3861.077078 Eh
Sum of electronic and thermal Free Energies -3861.230715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-199.6409 -359.6736 4.8771 411.3944

Quadrupole moment

XX YY ZZ XY XZ YZ
-2330.4122 -5194.9083 -963.0821 -2425.2440 300.5715 -31.9535

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