ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 3

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -694.921400691 Eh
Zero-point correction 0.199426 Eh
Thermal correction to Energy 0.218399 Eh
Thermal correction to Enthalpy 0.219343 Eh
Thermal correction to Gibbs Free Energy 0.153716 Eh
Sum of electronic and zero-point Energies -694.721975 Eh
Sum of electronic and thermal Energies -694.703002 Eh
Sum of electronic and thermal Enthalpies -694.702058 Eh
Sum of electronic and thermal Free Energies -694.767685 Eh

Spin

S^2

S**2 before annihilation = 2.0101

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2503 0.0016 0.0001 6.2503

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.0434 -33.5264 -40.1822 0.0123 0.0007 -0.6182

Report data Creative Commons License
This HTML file Creative Commons License