ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

Full point group

Full point group C1 NOp 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -5045.21219541 Eh

Spin

S^2

S**2 before annihilation = 2.0072

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3938 -0.2044 7.0779 14.2739

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.4013 -378.4957 -347.5230 -1.5765 8.4711 3.8316

JOB |

Energies

Energy Value Units
SCF Done: -5045.21219541 Eh
Zero-point correction 0.967490 Eh
Thermal correction to Energy 1.033628 Eh
Thermal correction to Enthalpy 1.034573 Eh
Thermal correction to Gibbs Free Energy 0.855061 Eh
Sum of electronic and zero-point Energies -5044.244706 Eh
Sum of electronic and thermal Energies -5044.178567 Eh
Sum of electronic and thermal Enthalpies -5044.177623 Eh
Sum of electronic and thermal Free Energies -5044.357135 Eh

Spin

S^2

S**2 before annihilation = 2.0072

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3938 -0.2044 7.0779 14.2739

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.4013 -378.4957 -347.5230 -1.5765 8.4711 3.8316

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