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: -1227.84791759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5734 -0.7055 -3.1790 5.6143

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2645 -121.6294 -111.0181 -3.8694 -1.3634 -2.0911

JOB |

Energies

Energy Value Units
SCF Done: -1227.84792921 Eh
Zero-point correction 0.331436 Eh
Thermal correction to Energy 0.351553 Eh
Thermal correction to Enthalpy 0.352497 Eh
Thermal correction to Gibbs Free Energy 0.280745 Eh
Sum of electronic and zero-point Energies -1227.516493 Eh
Sum of electronic and thermal Energies -1227.496377 Eh
Sum of electronic and thermal Enthalpies -1227.495432 Eh
Sum of electronic and thermal Free Energies -1227.567184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3045 -1.1410 3.4192 5.6144

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0608 -120.9837 -111.1492 3.1467 -1.1326 2.2387

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