ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 3

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -561.841455856 Eh
Zero-point correction 0.132989 Eh
Thermal correction to Energy 0.149947 Eh
Thermal correction to Enthalpy 0.150891 Eh
Thermal correction to Gibbs Free Energy 0.088582 Eh
Sum of electronic and zero-point Energies -561.708467 Eh
Sum of electronic and thermal Energies -561.691509 Eh
Sum of electronic and thermal Enthalpies -561.690564 Eh
Sum of electronic and thermal Free Energies -561.752874 Eh

Spin

S^2

S**2 before annihilation = 2.0078

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4609 1.2257 -0.2550 8.5530

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4138 -31.2207 -34.5345 -1.6408 -0.7230 -2.3378

Report data Creative Commons License
This HTML file Creative Commons License