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: -722.790466607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6515 1.9473 -0.8045 3.3867

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0315 -73.7662 -86.3386 13.5780 9.4629 -1.4404

JOB |

Energies

Energy Value Units
SCF Done: -722.790487745 Eh
Zero-point correction 0.224850 Eh
Thermal correction to Energy 0.240828 Eh
Thermal correction to Enthalpy 0.241772 Eh
Thermal correction to Gibbs Free Energy 0.179699 Eh
Sum of electronic and zero-point Energies -722.565638 Eh
Sum of electronic and thermal Energies -722.549660 Eh
Sum of electronic and thermal Enthalpies -722.548716 Eh
Sum of electronic and thermal Free Energies -722.610789 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0374 -3.1523 1.2372 3.3866

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5829 -89.4960 -83.9867 1.6867 -4.8657 -8.1985

Report data Creative Commons License
This HTML file Creative Commons License