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
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1397.14615689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9181 12.7265 -0.9874 13.0941

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3223 -198.4852 -179.7464 -19.0378 25.7164 6.6439

JOB |

Energies

Energy Value Units
SCF Done: -1397.14615689 Eh
Zero-point correction 0.508481 Eh
Thermal correction to Energy 0.535440 Eh
Thermal correction to Enthalpy 0.536384 Eh
Thermal correction to Gibbs Free Energy 0.449630 Eh
Sum of electronic and zero-point Energies -1396.637676 Eh
Sum of electronic and thermal Energies -1396.610717 Eh
Sum of electronic and thermal Enthalpies -1396.609773 Eh
Sum of electronic and thermal Free Energies -1396.696527 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9180 12.7265 -0.9874 13.0941

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3223 -198.4852 -179.7464 -19.0378 25.7164 6.6438

Report data Creative Commons License
This HTML file Creative Commons License