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: -663.375817121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0891 1.2619 0.0366 1.6673

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3630 -84.3309 -84.2568 9.8905 0.8526 -0.2057

JOB |

Energies

Energy Value Units
SCF Done: -663.375810004 Eh
Zero-point correction 0.195363 Eh
Thermal correction to Energy 0.208093 Eh
Thermal correction to Enthalpy 0.209037 Eh
Thermal correction to Gibbs Free Energy 0.154585 Eh
Sum of electronic and zero-point Energies -663.180447 Eh
Sum of electronic and thermal Energies -663.167717 Eh
Sum of electronic and thermal Enthalpies -663.166773 Eh
Sum of electronic and thermal Free Energies -663.221225 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0871 -1.2628 -0.0573 1.6673

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5561 -84.3508 -84.2208 10.0012 -0.5339 0.1037

Report data Creative Commons License
This HTML file Creative Commons License