ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group

Full point group C*V NOp 4

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -113.322335097 Eh
Zero-point correction 0.005109 Eh
Thermal correction to Energy 0.007469 Eh
Thermal correction to Enthalpy 0.008414 Eh
Thermal correction to Gibbs Free Energy -0.014004 Eh
Sum of electronic and zero-point Energies -113.317226 Eh
Sum of electronic and thermal Energies -113.314866 Eh
Sum of electronic and thermal Enthalpies -113.313921 Eh
Sum of electronic and thermal Free Energies -113.336339 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.1372 0.1372

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.1501 -10.1501 -12.2916 0.0000 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License