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: -1616.61258018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0894 -1.8561 -2.1325 3.0297

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6046 -148.0930 -125.6937 9.9240 -0.1405 -4.4601

JOB |

Energies

Energy Value Units
SCF Done: -1616.61252873 Eh
Zero-point correction 0.237846 Eh
Thermal correction to Energy 0.258478 Eh
Thermal correction to Enthalpy 0.259423 Eh
Thermal correction to Gibbs Free Energy 0.183427 Eh
Sum of electronic and zero-point Energies -1616.374682 Eh
Sum of electronic and thermal Energies -1616.354050 Eh
Sum of electronic and thermal Enthalpies -1616.353106 Eh
Sum of electronic and thermal Free Energies -1616.429102 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7330 -2.0865 -2.0710 3.0298

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5207 -143.9739 -124.9325 14.0364 0.3591 -2.0602

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