ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -805.578797318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0305 -2.0328 2.0301 2.8731

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3015 -111.9116 -107.6153 1.0744 -0.7243 6.6075

JOB |

Energies

Energy Value Units
SCF Done: -805.578737618 Eh
Zero-point correction 0.340157 Eh
Thermal correction to Energy 0.359133 Eh
Thermal correction to Enthalpy 0.360077 Eh
Thermal correction to Gibbs Free Energy 0.289097 Eh
Sum of electronic and zero-point Energies -805.238581 Eh
Sum of electronic and thermal Energies -805.219605 Eh
Sum of electronic and thermal Enthalpies -805.218661 Eh
Sum of electronic and thermal Free Energies -805.289640 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0613 1.2981 -2.5622 2.8729

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2185 -107.6824 -112.0466 -0.5799 0.9739 6.7190

Report data Creative Commons License
This HTML file Creative Commons License