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: -3504.76148606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8706 10.7154 -0.4352 12.2259

Quadrupole moment

XX YY ZZ XY XZ YZ
-379.1506 -422.1793 -387.3947 -3.4593 3.7161 -2.1543

JOB |

Energies

Energy Value Units
SCF Done: -3504.76148606 Eh
Zero-point correction 0.954220 Eh
Thermal correction to Energy 1.016730 Eh
Thermal correction to Enthalpy 1.017674 Eh
Thermal correction to Gibbs Free Energy 0.852832 Eh
Sum of electronic and zero-point Energies -3503.807266 Eh
Sum of electronic and thermal Energies -3503.744756 Eh
Sum of electronic and thermal Enthalpies -3503.743812 Eh
Sum of electronic and thermal Free Energies -3503.908654 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8706 10.7154 -0.4352 12.2259

Quadrupole moment

XX YY ZZ XY XZ YZ
-379.1506 -422.1794 -387.3946 -3.4593 3.7162 -2.1543

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