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: -577.385238813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1418 2.5806 -3.3196 4.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4735 -79.3539 -71.0678 -6.9799 -0.9469 5.0385

JOB |

Energies

Energy Value Units
SCF Done: -577.385260309 Eh
Zero-point correction 0.234276 Eh
Thermal correction to Energy 0.249234 Eh
Thermal correction to Enthalpy 0.250178 Eh
Thermal correction to Gibbs Free Energy 0.189384 Eh
Sum of electronic and zero-point Energies -577.150985 Eh
Sum of electronic and thermal Energies -577.136026 Eh
Sum of electronic and thermal Enthalpies -577.135082 Eh
Sum of electronic and thermal Free Energies -577.195876 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8393 -2.9411 3.1026 4.3567

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5734 -81.6644 -70.6105 4.9433 1.7874 3.9082

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