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: -659.360023382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8634 5.1021 -0.8512 5.2442

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4568 -104.4264 -92.2788 16.7810 -2.6988 1.3629

JOB |

Energies

Energy Value Units
SCF Done: -659.360015055 Eh
Zero-point correction 0.346307 Eh
Thermal correction to Energy 0.364174 Eh
Thermal correction to Enthalpy 0.365118 Eh
Thermal correction to Gibbs Free Energy 0.297064 Eh
Sum of electronic and zero-point Energies -659.013708 Eh
Sum of electronic and thermal Energies -658.995841 Eh
Sum of electronic and thermal Enthalpies -658.994897 Eh
Sum of electronic and thermal Free Energies -659.062951 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9058 -5.1559 0.3077 5.2439

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9480 -105.0692 -92.0872 -17.4343 1.0235 -0.3084

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