ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -436.469935820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9200 7.6501 -0.7018 8.2184

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4671 -69.2989 -68.5836 -4.9761 7.1495 2.6562

JOB |

Energies

Energy Value Units
SCF Done: -436.469919315 Eh
Zero-point correction 0.234109 Eh
Thermal correction to Energy 0.247788 Eh
Thermal correction to Enthalpy 0.248733 Eh
Thermal correction to Gibbs Free Energy 0.191503 Eh
Sum of electronic and zero-point Energies -436.235810 Eh
Sum of electronic and thermal Energies -436.222131 Eh
Sum of electronic and thermal Enthalpies -436.221187 Eh
Sum of electronic and thermal Free Energies -436.278416 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2265 8.3700 -0.9988 9.9182

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6446 -70.4047 -67.8797 -10.9256 7.7298 5.2272

Report data Creative Commons License
This HTML file Creative Commons License