ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1012.42718946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5007 -0.5289 1.5614 2.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1498 -88.2841 -124.4448 21.7632 2.7417 0.7381

JOB |

Energies

Energy Value Units
SCF Done: -1012.42723381 Eh
Zero-point correction 0.382534 Eh
Thermal correction to Energy 0.405942 Eh
Thermal correction to Enthalpy 0.406886 Eh
Thermal correction to Gibbs Free Energy 0.329135 Eh
Sum of electronic and zero-point Energies -1012.044700 Eh
Sum of electronic and thermal Energies -1012.021292 Eh
Sum of electronic and thermal Enthalpies -1012.020348 Eh
Sum of electronic and thermal Free Energies -1012.098099 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7083 1.0676 0.0315 2.0147

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0542 -96.8867 -125.1214 -21.4210 -0.8908 -0.0609

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