ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1568.57414990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5955 14.7574 -3.3239 15.8098

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.1050 -150.9160 -235.4986 -12.1739 -20.0791 -6.0921

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Energies

Energy Value Units
SCF Done: -1568.57414990 Eh
Zero-point correction 0.504326 Eh
Thermal correction to Energy 0.536407 Eh
Thermal correction to Enthalpy 0.537351 Eh
Thermal correction to Gibbs Free Energy 0.438600 Eh
Sum of electronic and zero-point Energies -1568.069823 Eh
Sum of electronic and thermal Energies -1568.037743 Eh
Sum of electronic and thermal Enthalpies -1568.036799 Eh
Sum of electronic and thermal Free Energies -1568.135550 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1350 13.3850 -7.3277 15.8099

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.7065 -171.9678 -209.9707 -13.1616 -13.6882 -2.7624

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