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: -885.030562684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8788 0.9655 -0.1175 3.9989

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4850 -122.7184 -120.6854 -0.1039 2.5282 -0.9564

JOB |

Energies

Energy Value Units
SCF Done: -885.030572156 Eh
Zero-point correction 0.403622 Eh
Thermal correction to Energy 0.425367 Eh
Thermal correction to Enthalpy 0.426312 Eh
Thermal correction to Gibbs Free Energy 0.350379 Eh
Sum of electronic and zero-point Energies -884.626950 Eh
Sum of electronic and thermal Energies -884.605205 Eh
Sum of electronic and thermal Enthalpies -884.604261 Eh
Sum of electronic and thermal Free Energies -884.680193 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8529 -1.0644 -0.1183 3.9990

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1943 -122.8241 -120.5079 -0.5894 -2.0075 0.7731

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