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: -620.076564473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3921 1.5425 1.2831 2.0444

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5213 -90.0366 -91.4409 5.8083 2.1153 -5.6748

JOB |

Energies

Energy Value Units
SCF Done: -620.076530256 Eh
Zero-point correction 0.314827 Eh
Thermal correction to Energy 0.332457 Eh
Thermal correction to Enthalpy 0.333401 Eh
Thermal correction to Gibbs Free Energy 0.267835 Eh
Sum of electronic and zero-point Energies -619.761704 Eh
Sum of electronic and thermal Energies -619.744073 Eh
Sum of electronic and thermal Enthalpies -619.743129 Eh
Sum of electronic and thermal Free Energies -619.808696 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4442 1.5284 -1.2829 2.0443

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8838 -89.8230 -91.3904 -6.1536 2.5104 5.5187

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