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: -2667.14171189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2522 4.3317 0.1655 4.8850

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1727 -197.0347 -193.1338 9.8645 -13.4032 -4.7762

JOB |

Energies

Energy Value Units
SCF Done: -2667.14152854 Eh
Zero-point correction 0.409303 Eh
Thermal correction to Energy 0.438177 Eh
Thermal correction to Enthalpy 0.439121 Eh
Thermal correction to Gibbs Free Energy 0.346455 Eh
Sum of electronic and zero-point Energies -2666.732226 Eh
Sum of electronic and thermal Energies -2666.703352 Eh
Sum of electronic and thermal Enthalpies -2666.702407 Eh
Sum of electronic and thermal Free Energies -2666.795073 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2832 3.2259 1.6357 4.8848

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9877 -190.2482 -193.2566 -19.4597 -6.8183 5.9494

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