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: -496.586704616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9979 -1.7028 -1.4134 5.4660

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3435 -69.1870 -53.4833 2.7701 -1.7412 -0.2858

JOB |

Energies

Energy Value Units
SCF Done: -496.586719026 Eh
Zero-point correction 0.136297 Eh
Thermal correction to Energy 0.146015 Eh
Thermal correction to Enthalpy 0.146959 Eh
Thermal correction to Gibbs Free Energy 0.099615 Eh
Sum of electronic and zero-point Energies -496.450422 Eh
Sum of electronic and thermal Energies -496.440704 Eh
Sum of electronic and thermal Enthalpies -496.439760 Eh
Sum of electronic and thermal Free Energies -496.487104 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0132 -1.5744 1.5052 5.4660

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5482 -69.1801 -53.5579 -2.8231 -1.6937 1.0244

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