ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group

Full point group C1 NOp 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii SMD-Coulomb.
Solvent DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -39.8087122915 Eh

Spin

S^2

S**2 before annihilation = 0.7536

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0003 -0.0028 0.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.0784 -7.0789 -8.7230 0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -39.8087122915 Eh
Zero-point correction 0.029256 Eh
Thermal correction to Energy 0.032352 Eh
Thermal correction to Enthalpy 0.033296 Eh
Thermal correction to Gibbs Free Energy 0.009413 Eh
Sum of electronic and zero-point Energies -39.779457 Eh
Sum of electronic and thermal Energies -39.776360 Eh
Sum of electronic and thermal Enthalpies -39.775416 Eh
Sum of electronic and thermal Free Energies -39.799299 Eh

Spin

S^2

S**2 before annihilation = 0.7536

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0003 -0.0028 0.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.0784 -7.0789 -8.7230 0.0000 -0.0000 0.0000

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