ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1682.49725452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0103 -0.0642 -1.3658 1.3673

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5121 -121.6567 -143.3025 2.7815 3.9436 -0.8880

JOB |

Energies

Energy Value Units
SCF Done: -1682.49729228 Eh
Zero-point correction 0.290703 Eh
Thermal correction to Energy 0.309613 Eh
Thermal correction to Enthalpy 0.310557 Eh
Thermal correction to Gibbs Free Energy 0.242450 Eh
Sum of electronic and zero-point Energies -1682.206589 Eh
Sum of electronic and thermal Energies -1682.187679 Eh
Sum of electronic and thermal Enthalpies -1682.186735 Eh
Sum of electronic and thermal Free Energies -1682.254842 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5029 0.3720 1.8873 1.9882

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4062 -121.6743 -142.9551 0.8950 4.1385 -0.2359

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