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: -1272.42383939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 -0.6908 -0.4366 0.8172

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1130 -66.2295 -68.1381 -0.0048 0.0075 1.3837

JOB |

Energies

Energy Value Units
SCF Done: -1272.42383405 Eh
Zero-point correction 0.035059 Eh
Thermal correction to Energy 0.045781 Eh
Thermal correction to Enthalpy 0.046726 Eh
Thermal correction to Gibbs Free Energy -0.002508 Eh
Sum of electronic and zero-point Energies -1272.388775 Eh
Sum of electronic and thermal Energies -1272.378053 Eh
Sum of electronic and thermal Enthalpies -1272.377108 Eh
Sum of electronic and thermal Free Energies -1272.426342 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 0.7783 0.2492 0.8172

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1136 -65.9579 -68.7026 0.0003 -0.0088 0.6816

Report data Creative Commons License
This HTML file Creative Commons License