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: -666.546585951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8564 -0.4854 0.1232 2.8999

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1997 -85.7616 -88.3211 -0.9875 -1.2039 -6.1080

JOB |

Energies

Energy Value Units
SCF Done: -666.546552669 Eh
Zero-point correction 0.234032 Eh
Thermal correction to Energy 0.247192 Eh
Thermal correction to Enthalpy 0.248137 Eh
Thermal correction to Gibbs Free Energy 0.194184 Eh
Sum of electronic and zero-point Energies -666.312521 Eh
Sum of electronic and thermal Energies -666.299360 Eh
Sum of electronic and thermal Enthalpies -666.298416 Eh
Sum of electronic and thermal Free Energies -666.352368 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8060 0.7298 -0.0291 2.8995

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5432 -81.6883 -92.5366 -2.0195 1.0597 2.9169

Report data Creative Commons License
This HTML file Creative Commons License