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: -1776.03950672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0332 6.6672 10.1780 15.7705

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.4125 -239.3522 -237.8640 -20.7536 20.7349 -7.9312

JOB |

Energies

Energy Value Units
SCF Done: -1776.03950672 Eh
Zero-point correction 0.620134 Eh
Thermal correction to Energy 0.656384 Eh
Thermal correction to Enthalpy 0.657328 Eh
Thermal correction to Gibbs Free Energy 0.547287 Eh
Sum of electronic and zero-point Energies -1775.419373 Eh
Sum of electronic and thermal Energies -1775.383123 Eh
Sum of electronic and thermal Enthalpies -1775.382179 Eh
Sum of electronic and thermal Free Energies -1775.492220 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0332 6.6672 10.1780 15.7705

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.4126 -239.3522 -237.8640 -20.7536 20.7349 -7.9311

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