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: -1439.58164296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2219 3.8632 1.7338 7.5262

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6473 -150.0372 -148.8719 -15.4158 -3.7764 -1.0901

JOB |

Energies

Energy Value Units
SCF Done: -1439.58164293 Eh
Zero-point correction 0.307324 Eh
Thermal correction to Energy 0.330564 Eh
Thermal correction to Enthalpy 0.331508 Eh
Thermal correction to Gibbs Free Energy 0.252707 Eh
Sum of electronic and zero-point Energies -1439.274319 Eh
Sum of electronic and thermal Energies -1439.251079 Eh
Sum of electronic and thermal Enthalpies -1439.250135 Eh
Sum of electronic and thermal Free Energies -1439.328936 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9703 -4.5166 -0.7731 7.5261

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8154 -151.8461 -148.1349 15.8866 -0.9766 -1.1382

Report data Creative Commons License
This HTML file Creative Commons License