ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 1

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -887.128155541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9395 -1.8141 1.5947 5.4985

Quadrupole moment

XX YY ZZ XY XZ YZ
47.7261 -94.3178 -104.2745 7.3188 -8.1500 -5.7647

JOB |

Energies

Energy Value Units
SCF Done: -887.128062263 Eh
Zero-point correction 0.471776 Eh
Thermal correction to Energy 0.493117 Eh
Thermal correction to Enthalpy 0.494061 Eh
Thermal correction to Gibbs Free Energy 0.420636 Eh
Sum of electronic and zero-point Energies -886.656286 Eh
Sum of electronic and thermal Energies -886.634945 Eh
Sum of electronic and thermal Enthalpies -886.634001 Eh
Sum of electronic and thermal Free Energies -886.707427 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0223 0.9901 -1.2359 4.3228

Quadrupole moment

XX YY ZZ XY XZ YZ
47.2598 -94.0496 -105.2831 -6.1710 6.6038 -4.5812

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