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: -2752.22600017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9759 5.5200 -1.3751 7.5578

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.9176 -225.1644 -220.2348 15.9218 -30.1632 -10.6136

JOB |

Energies

Energy Value Units
SCF Done: -2752.22598514 Eh
Zero-point correction 0.309836 Eh
Thermal correction to Energy 0.343388 Eh
Thermal correction to Enthalpy 0.344333 Eh
Thermal correction to Gibbs Free Energy 0.241900 Eh
Sum of electronic and zero-point Energies -2751.916149 Eh
Sum of electronic and thermal Energies -2751.882597 Eh
Sum of electronic and thermal Enthalpies -2751.881652 Eh
Sum of electronic and thermal Free Energies -2751.984086 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6607 6.4417 1.4919 7.5579

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.7876 -230.3337 -218.0085 -12.6434 -30.8977 4.7068

Report data Creative Commons License
This HTML file Creative Commons License