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: -2278.68182020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1797 -12.2456 1.1176 17.3075

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.9062 -283.4025 -274.3730 -28.6909 0.9167 15.9097

JOB |

Energies

Energy Value Units
SCF Done: -2278.68182020 Eh
Zero-point correction 0.758374 Eh
Thermal correction to Energy 0.800370 Eh
Thermal correction to Enthalpy 0.801314 Eh
Thermal correction to Gibbs Free Energy 0.679763 Eh
Sum of electronic and zero-point Energies -2277.923446 Eh
Sum of electronic and thermal Energies -2277.881450 Eh
Sum of electronic and thermal Enthalpies -2277.880506 Eh
Sum of electronic and thermal Free Energies -2278.002057 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1797 -12.2456 1.1176 17.3075

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.9062 -283.4025 -274.3730 -28.6909 0.9167 15.9097

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