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: -3758.98947750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2305 3.1284 -3.3416 4.5833

Quadrupole moment

XX YY ZZ XY XZ YZ
-385.2665 -403.7858 -439.2319 1.0168 -2.3609 23.0630

JOB |

Energies

Energy Value Units
SCF Done: -3758.98947750 Eh
Zero-point correction 1.166629 Eh
Thermal correction to Energy 1.239096 Eh
Thermal correction to Enthalpy 1.240040 Eh
Thermal correction to Gibbs Free Energy 1.054617 Eh
Sum of electronic and zero-point Energies -3757.822848 Eh
Sum of electronic and thermal Energies -3757.750382 Eh
Sum of electronic and thermal Enthalpies -3757.749437 Eh
Sum of electronic and thermal Free Energies -3757.934861 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2305 3.1284 -3.3416 4.5833

Quadrupole moment

XX YY ZZ XY XZ YZ
-385.2667 -403.7859 -439.2319 1.0168 -2.3609 23.0628

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