ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1730.41952342 Eh
Zero-point correction 0.028788 Eh
Thermal correction to Energy 0.037866 Eh
Thermal correction to Enthalpy 0.038810 Eh
Thermal correction to Gibbs Free Energy -0.007411 Eh
Sum of electronic and zero-point Energies -1730.390736 Eh
Sum of electronic and thermal Energies -1730.381657 Eh
Sum of electronic and thermal Enthalpies -1730.380713 Eh
Sum of electronic and thermal Free Energies -1730.426934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0373 -0.0119 0.4933 0.4948

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4310 -73.4545 -68.9005 0.0057 -0.3443 -0.0907

Report data Creative Commons License
This HTML file Creative Commons License