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: -1775.99993241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.7787 -8.0046 -6.7418 25.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.7478 -231.9395 -207.4777 -2.3239 -11.3983 -7.7670

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Energies

Energy Value Units
SCF Done: -1775.99993241 Eh
Zero-point correction 0.616661 Eh
Thermal correction to Energy 0.651248 Eh
Thermal correction to Enthalpy 0.652192 Eh
Thermal correction to Gibbs Free Energy 0.547352 Eh
Sum of electronic and zero-point Energies -1775.383271 Eh
Sum of electronic and thermal Energies -1775.348685 Eh
Sum of electronic and thermal Enthalpies -1775.347740 Eh
Sum of electronic and thermal Free Energies -1775.452580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.7787 -8.0046 -6.7418 25.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.7478 -231.9396 -207.4777 -2.3240 -11.3983 -7.7670

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