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 SMD-Coulomb.
Solvent DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -697.976783852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4623 0.3155 0.1975 0.5935

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0520 -100.0616 -107.9625 -0.8784 1.7549 4.4284

JOB |

Energies

Energy Value Units
SCF Done: -697.976783852 Eh
Zero-point correction 0.325814 Eh
Thermal correction to Energy 0.342957 Eh
Thermal correction to Enthalpy 0.343901 Eh
Thermal correction to Gibbs Free Energy 0.280119 Eh
Sum of electronic and zero-point Energies -697.650970 Eh
Sum of electronic and thermal Energies -697.633827 Eh
Sum of electronic and thermal Enthalpies -697.632883 Eh
Sum of electronic and thermal Free Energies -697.696664 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4623 0.3155 0.1975 0.5935

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0519 -100.0616 -107.9625 -0.8784 1.7548 4.4284

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