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: -1724.59068658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0100 1.4255 -2.8204 3.7452

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5538 -137.8142 -129.6028 -0.4881 2.2535 8.6843

JOB |

Energies

Energy Value Units
SCF Done: -1724.59062825 Eh
Zero-point correction 0.216711 Eh
Thermal correction to Energy 0.238401 Eh
Thermal correction to Enthalpy 0.239345 Eh
Thermal correction to Gibbs Free Energy 0.167307 Eh
Sum of electronic and zero-point Energies -1724.373917 Eh
Sum of electronic and thermal Energies -1724.352227 Eh
Sum of electronic and thermal Enthalpies -1724.351283 Eh
Sum of electronic and thermal Free Energies -1724.423321 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6257 0.3390 -2.6484 3.7448

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6634 -131.9903 -132.3801 -4.1573 8.0381 8.5812

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