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: -502.074131864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8590 0.8997 1.4291 3.3205

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6034 -69.6977 -68.7335 -2.6878 -3.3662 -1.3163

JOB |

Energies

Energy Value Units
SCF Done: -502.074080337 Eh
Zero-point correction 0.221549 Eh
Thermal correction to Energy 0.231274 Eh
Thermal correction to Enthalpy 0.232218 Eh
Thermal correction to Gibbs Free Energy 0.186173 Eh
Sum of electronic and zero-point Energies -501.852531 Eh
Sum of electronic and thermal Energies -501.842807 Eh
Sum of electronic and thermal Enthalpies -501.841862 Eh
Sum of electronic and thermal Free Energies -501.887908 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9120 0.6403 1.4615 3.3205

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7302 -69.2836 -68.9254 -1.7383 -3.4197 -1.2253

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