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: -865.931978154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6514 0.3615 3.0895 6.4509

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8133 -109.3780 -117.6298 2.5830 13.7080 0.0594

JOB |

Energies

Energy Value Units
SCF Done: -865.931961994 Eh
Zero-point correction 0.379971 Eh
Thermal correction to Energy 0.400421 Eh
Thermal correction to Enthalpy 0.401365 Eh
Thermal correction to Gibbs Free Energy 0.328402 Eh
Sum of electronic and zero-point Energies -865.551991 Eh
Sum of electronic and thermal Energies -865.531541 Eh
Sum of electronic and thermal Enthalpies -865.530597 Eh
Sum of electronic and thermal Free Energies -865.603560 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5487 -0.8881 3.1685 6.4510

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6812 -110.0996 -118.1308 -5.5771 14.1414 3.3063

Report data Creative Commons License
This HTML file Creative Commons License