ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group

Full point group C1 NOp 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1397.14131478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2533 -3.3790 -3.3291 7.8488

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4729 -175.3585 -177.6020 -10.5544 11.4583 10.2678

JOB |

Energies

Energy Value Units
SCF Done: -1397.14131478 Eh
Zero-point correction 0.504982 Eh
Thermal correction to Energy 0.531976 Eh
Thermal correction to Enthalpy 0.532921 Eh
Thermal correction to Gibbs Free Energy 0.442687 Eh
Sum of electronic and zero-point Energies -1396.636332 Eh
Sum of electronic and thermal Energies -1396.609338 Eh
Sum of electronic and thermal Enthalpies -1396.608394 Eh
Sum of electronic and thermal Free Energies -1396.698627 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2533 -3.3790 -3.3291 7.8488

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4729 -175.3585 -177.6021 -10.5544 11.4583 10.2678

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