ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 4

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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1459.55328393 Eh

Spin

S^2

S**2 before annihilation = 3.7635

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5884 11.1459 0.3638 11.7150

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4304 -146.5968 -209.8812 -4.5002 11.8056 0.5192

JOB |

Energies

Energy Value Units
SCF Done: -1459.55328393 Eh
Zero-point correction 0.315343 Eh
Thermal correction to Energy 0.340405 Eh
Thermal correction to Enthalpy 0.341349 Eh
Thermal correction to Gibbs Free Energy 0.257863 Eh
Sum of electronic and zero-point Energies -1459.237941 Eh
Sum of electronic and thermal Energies -1459.212879 Eh
Sum of electronic and thermal Enthalpies -1459.211935 Eh
Sum of electronic and thermal Free Energies -1459.295421 Eh

Spin

S^2

S**2 before annihilation = 3.7635

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5884 11.1459 0.3638 11.7150

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4305 -146.5968 -209.8812 -4.5002 11.8055 0.5192

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