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: -1621.33693062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.3518 2.4710 -1.2655 14.6179

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8615 -166.2089 -166.0145 -21.7001 8.4510 -2.2218

JOB |

Energies

Energy Value Units
SCF Done: -1621.33697144 Eh
Zero-point correction 0.340303 Eh
Thermal correction to Energy 0.365616 Eh
Thermal correction to Enthalpy 0.366560 Eh
Thermal correction to Gibbs Free Energy 0.282634 Eh
Sum of electronic and zero-point Energies -1620.996668 Eh
Sum of electronic and thermal Energies -1620.971356 Eh
Sum of electronic and thermal Enthalpies -1620.970411 Eh
Sum of electronic and thermal Free Energies -1621.054338 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.2653 -3.1526 -0.4950 14.6179

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4858 -162.4415 -167.6120 -25.9478 -0.4064 2.1478

Report data Creative Commons License
This HTML file Creative Commons License