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: -1776.01727014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.8034 -17.9052 -3.1568 28.3892

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.3433 -252.8243 -200.3810 -2.1009 2.9681 7.3371

JOB |

Energies

Energy Value Units
SCF Done: -1776.01727014 Eh
Zero-point correction 0.622404 Eh
Thermal correction to Energy 0.656938 Eh
Thermal correction to Enthalpy 0.657882 Eh
Thermal correction to Gibbs Free Energy 0.555254 Eh
Sum of electronic and zero-point Energies -1775.394867 Eh
Sum of electronic and thermal Energies -1775.360332 Eh
Sum of electronic and thermal Enthalpies -1775.359388 Eh
Sum of electronic and thermal Free Energies -1775.462016 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.8034 -17.9051 -3.1568 28.3892

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.3433 -252.8243 -200.3810 -2.1010 2.9681 7.3371

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