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: -3197.69185075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1644 -12.5239 1.8378 15.0626

Quadrupole moment

XX YY ZZ XY XZ YZ
-346.2572 -393.3810 -323.1025 4.5418 -0.4913 -6.6042

JOB |

Energies

Energy Value Units
SCF Done: -3197.69185075 Eh
Zero-point correction 0.860840 Eh
Thermal correction to Energy 0.917971 Eh
Thermal correction to Enthalpy 0.918915 Eh
Thermal correction to Gibbs Free Energy 0.765274 Eh
Sum of electronic and zero-point Energies -3196.831011 Eh
Sum of electronic and thermal Energies -3196.773880 Eh
Sum of electronic and thermal Enthalpies -3196.772935 Eh
Sum of electronic and thermal Free Energies -3196.926577 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1644 -12.5240 1.8378 15.0627

Quadrupole moment

XX YY ZZ XY XZ YZ
-346.2572 -393.3810 -323.1025 4.5418 -0.4913 -6.6042

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