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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -2007.56551436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7423 5.3675 -1.9639 6.8317

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.2231 -218.0693 -237.5579 -11.4811 3.7494 19.2051

JOB |

Energies

Energy Value Units
SCF Done: -2007.56551436 Eh
Zero-point correction 0.668440 Eh
Thermal correction to Energy 0.724974 Eh
Thermal correction to Enthalpy 0.726155 Eh
Thermal correction to Gibbs Free Energy 0.580171 Eh
Sum of electronic and zero-point Energies -2006.897074 Eh
Sum of electronic and thermal Energies -2006.840541 Eh
Sum of electronic and thermal Enthalpies -2006.839359 Eh
Sum of electronic and thermal Free Energies -2006.985343 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7423 5.3675 -1.9639 6.8317

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.2231 -218.0693 -237.5579 -11.4811 3.7494 19.2051

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