ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 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: -2856.85572566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.0916 44.9312 -21.2511 51.6623

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.6103 190.4945 -199.1399 104.8982 -64.8798 -198.4458

JOB |

Energies

Energy Value Units
SCF Done: -2856.85572566 Eh
Zero-point correction 0.843276 Eh
Thermal correction to Energy 0.893369 Eh
Thermal correction to Enthalpy 0.894313 Eh
Thermal correction to Gibbs Free Energy 0.754957 Eh
Sum of electronic and zero-point Energies -2856.012450 Eh
Sum of electronic and thermal Energies -2855.962357 Eh
Sum of electronic and thermal Enthalpies -2855.961413 Eh
Sum of electronic and thermal Free Energies -2856.100769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.0916 44.9312 -21.2511 51.6623

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.6101 190.4944 -199.1398 104.8983 -64.8799 -198.4458

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