ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 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: -3263.40601080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9897 -2.1351 0.9443 5.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.3900 -351.9330 -354.2856 2.2359 1.5571 1.9919

JOB |

Energies

Energy Value Units
SCF Done: -3263.40601080 Eh
Zero-point correction 1.046848 Eh
Thermal correction to Energy 1.106914 Eh
Thermal correction to Enthalpy 1.107859 Eh
Thermal correction to Gibbs Free Energy 0.954947 Eh
Sum of electronic and zero-point Energies -3262.359163 Eh
Sum of electronic and thermal Energies -3262.299096 Eh
Sum of electronic and thermal Enthalpies -3262.298152 Eh
Sum of electronic and thermal Free Energies -3262.451064 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9897 -2.1351 0.9443 5.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.3900 -351.9330 -354.2857 2.2359 1.5570 1.9919

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