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: -946.237225125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0340 1.4771 -1.3837 2.2728

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6635 -134.4004 -135.6117 2.8623 -3.2326 2.0937

JOB |

Energies

Energy Value Units
SCF Done: -946.237208902 Eh
Zero-point correction 0.450839 Eh
Thermal correction to Energy 0.473394 Eh
Thermal correction to Enthalpy 0.474338 Eh
Thermal correction to Gibbs Free Energy 0.396403 Eh
Sum of electronic and zero-point Energies -945.786369 Eh
Sum of electronic and thermal Energies -945.763815 Eh
Sum of electronic and thermal Enthalpies -945.762871 Eh
Sum of electronic and thermal Free Energies -945.840805 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0665 -1.3868 -1.4513 2.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6170 -134.5830 -135.7012 2.5929 3.2511 -2.2356

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