ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group

Full point group C1 NOp 1

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -3758.99426844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3272 5.3321 -2.3095 5.9604

Quadrupole moment

XX YY ZZ XY XZ YZ
-380.9977 -450.6987 -425.9846 6.1286 -10.6296 16.8554

JOB |

Energies

Energy Value Units
SCF Done: -3758.99426844 Eh
Zero-point correction 1.166366 Eh
Thermal correction to Energy 1.239304 Eh
Thermal correction to Enthalpy 1.240248 Eh
Thermal correction to Gibbs Free Energy 1.052011 Eh
Sum of electronic and zero-point Energies -3757.827902 Eh
Sum of electronic and thermal Energies -3757.754965 Eh
Sum of electronic and thermal Enthalpies -3757.754020 Eh
Sum of electronic and thermal Free Energies -3757.942257 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3272 5.3321 -2.3095 5.9604

Quadrupole moment

XX YY ZZ XY XZ YZ
-380.9977 -450.6987 -425.9846 6.1286 -10.6295 16.8554

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