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: -1302.93030555 Eh
Zero-point correction 0.074800 Eh
Thermal correction to Energy 0.086116 Eh
Thermal correction to Enthalpy 0.087060 Eh
Thermal correction to Gibbs Free Energy 0.034935 Eh
Sum of electronic and zero-point Energies -1302.855505 Eh
Sum of electronic and thermal Energies -1302.844190 Eh
Sum of electronic and thermal Enthalpies -1302.843246 Eh
Sum of electronic and thermal Free Energies -1302.895370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7749 0.8010 0.1473 1.1242

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6716 -91.7577 -81.1419 -6.2267 0.4999 -0.7316

Report data Creative Commons License
This HTML file Creative Commons License