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 n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -1230.95522540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0214 2.5579 2.2513 3.5573

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3479 -149.3821 -183.5054 1.3070 14.6764 15.0416

JOB |

Energies

Energy Value Units
SCF Done: -1230.95522540 Eh
Zero-point correction 0.431218 Eh
Thermal correction to Energy 0.457208 Eh
Thermal correction to Enthalpy 0.458152 Eh
Thermal correction to Gibbs Free Energy 0.374173 Eh
Sum of electronic and zero-point Energies -1230.524007 Eh
Sum of electronic and thermal Energies -1230.498017 Eh
Sum of electronic and thermal Enthalpies -1230.497073 Eh
Sum of electronic and thermal Free Energies -1230.581052 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0215 2.5579 2.2514 3.5573

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3480 -149.3823 -183.5054 1.3070 14.6764 15.0414

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