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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1365.27624988 Eh

Spin

S^2

S**2 before annihilation = 0.7621

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3230 -13.9613 0.1981 13.9664

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0940 -108.7529 -123.5153 -23.2434 1.0422 2.9781

JOB |

Energies

Energy Value Units
SCF Done: -1365.27624988 Eh
Zero-point correction 0.246908 Eh
Thermal correction to Energy 0.268034 Eh
Thermal correction to Enthalpy 0.268979 Eh
Thermal correction to Gibbs Free Energy 0.195190 Eh
Sum of electronic and zero-point Energies -1365.029342 Eh
Sum of electronic and thermal Energies -1365.008216 Eh
Sum of electronic and thermal Enthalpies -1365.007271 Eh
Sum of electronic and thermal Free Energies -1365.081060 Eh

Spin

S^2

S**2 before annihilation = 0.7621

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3230 -13.9613 0.1981 13.9664

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0940 -108.7529 -123.5153 -23.2434 1.0422 2.9781

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