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: -701.739341054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0179 0.1153 0.0335 0.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6790 -115.4759 -107.8712 2.5205 -0.7151 2.3859

JOB |

Energies

Energy Value Units
SCF Done: -701.739315672 Eh
Zero-point correction 0.413356 Eh
Thermal correction to Energy 0.432579 Eh
Thermal correction to Enthalpy 0.433523 Eh
Thermal correction to Gibbs Free Energy 0.362302 Eh
Sum of electronic and zero-point Energies -701.325959 Eh
Sum of electronic and thermal Energies -701.306736 Eh
Sum of electronic and thermal Enthalpies -701.305792 Eh
Sum of electronic and thermal Free Energies -701.377014 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0178 0.1172 -0.0250 0.1212

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6895 -115.0860 -108.2564 -2.4987 -0.9017 -2.9089

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