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: -2287.27065037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2649 -0.6008 1.7171 3.7375

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0812 -148.6372 -134.9467 19.7133 11.0100 -5.7459

JOB |

Energies

Energy Value Units
SCF Done: -2287.27065037 Eh
Zero-point correction 0.227483 Eh
Thermal correction to Energy 0.249876 Eh
Thermal correction to Enthalpy 0.250820 Eh
Thermal correction to Gibbs Free Energy 0.171041 Eh
Sum of electronic and zero-point Energies -2287.043167 Eh
Sum of electronic and thermal Energies -2287.020774 Eh
Sum of electronic and thermal Enthalpies -2287.019830 Eh
Sum of electronic and thermal Free Energies -2287.099609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2649 -0.6008 1.7171 3.7375

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0811 -148.6372 -134.9466 19.7133 11.0100 -5.7459

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