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: -3758.96877314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8955 16.4810 2.4248 18.0292

Quadrupole moment

XX YY ZZ XY XZ YZ
-408.6959 -474.7314 -411.7380 62.4676 14.9934 -6.3621

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Energies

Energy Value Units
SCF Done: -3758.96877314 Eh
Zero-point correction 1.163030 Eh
Thermal correction to Energy 1.236068 Eh
Thermal correction to Enthalpy 1.237012 Eh
Thermal correction to Gibbs Free Energy 1.049572 Eh
Sum of electronic and zero-point Energies -3757.805743 Eh
Sum of electronic and thermal Energies -3757.732705 Eh
Sum of electronic and thermal Enthalpies -3757.731761 Eh
Sum of electronic and thermal Free Energies -3757.919202 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8955 16.4811 2.4248 18.0292

Quadrupole moment

XX YY ZZ XY XZ YZ
-408.6957 -474.7314 -411.7379 62.4677 14.9934 -6.3622

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