ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 3

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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -2194.48471880 Eh
Zero-point correction 0.350981 Eh
Thermal correction to Energy 0.397280 Eh
Thermal correction to Enthalpy 0.398224 Eh
Thermal correction to Gibbs Free Energy 0.259451 Eh
Sum of electronic and zero-point Energies -2194.133738 Eh
Sum of electronic and thermal Energies -2194.087439 Eh
Sum of electronic and thermal Enthalpies -2194.086494 Eh
Sum of electronic and thermal Free Energies -2194.225267 Eh

Spin

S^2

S**2 before annihilation = 2.0580

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9981 -5.3404 -4.8865 7.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.5733 -349.9391 -374.0766 3.6410 -12.7938 -8.1941

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