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: -1089.43887497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6370 1.0954 2.1375 2.4849

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7864 -97.2853 -112.9223 -6.6978 -7.9335 -3.8924

JOB |

Energies

Energy Value Units
SCF Done: -1089.43885807 Eh
Zero-point correction 0.242864 Eh
Thermal correction to Energy 0.258857 Eh
Thermal correction to Enthalpy 0.259801 Eh
Thermal correction to Gibbs Free Energy 0.197348 Eh
Sum of electronic and zero-point Energies -1089.195994 Eh
Sum of electronic and thermal Energies -1089.180001 Eh
Sum of electronic and thermal Enthalpies -1089.179057 Eh
Sum of electronic and thermal Free Energies -1089.241510 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8288 -0.8496 2.1834 2.4851

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0592 -96.1631 -112.0249 -5.6319 8.7687 1.5127

Report data Creative Commons License
This HTML file Creative Commons License