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: -1743.52524153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4970 -0.8160 -1.8578 4.0430

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4879 -114.5507 -99.7240 -12.3468 7.5922 1.3662

JOB |

Energies

Energy Value Units
SCF Done: -1743.52521793 Eh
Zero-point correction 0.126439 Eh
Thermal correction to Energy 0.141245 Eh
Thermal correction to Enthalpy 0.142189 Eh
Thermal correction to Gibbs Free Energy 0.081192 Eh
Sum of electronic and zero-point Energies -1743.398779 Eh
Sum of electronic and thermal Energies -1743.383973 Eh
Sum of electronic and thermal Enthalpies -1743.383029 Eh
Sum of electronic and thermal Free Energies -1743.444026 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4695 0.7241 1.9453 4.0430

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2430 -112.9909 -99.8620 15.1059 -6.1967 -0.4988

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