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: -974.548458931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0656 -4.0230 -0.0002 4.0235

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8997 -120.4382 -148.9339 -4.4113 0.0006 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -974.548458541 Eh
Zero-point correction 0.343771 Eh
Thermal correction to Energy 0.363966 Eh
Thermal correction to Enthalpy 0.364910 Eh
Thermal correction to Gibbs Free Energy 0.294100 Eh
Sum of electronic and zero-point Energies -974.204687 Eh
Sum of electronic and thermal Energies -974.184493 Eh
Sum of electronic and thermal Enthalpies -974.183549 Eh
Sum of electronic and thermal Free Energies -974.254358 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0834 -4.0227 0.0002 4.0235

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8729 -120.9460 -148.9339 4.1179 0.0007 0.0007

Report data Creative Commons License
This HTML file Creative Commons License