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: -2124.22736860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2043 4.5751 0.7207 9.4214

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.6115 -229.9802 -216.4088 -19.9530 -4.2046 -3.1280

JOB |

Energies

Energy Value Units
SCF Done: -2124.22734352 Eh
Zero-point correction 0.436414 Eh
Thermal correction to Energy 0.473562 Eh
Thermal correction to Enthalpy 0.474506 Eh
Thermal correction to Gibbs Free Energy 0.358592 Eh
Sum of electronic and zero-point Energies -2123.790930 Eh
Sum of electronic and thermal Energies -2123.753782 Eh
Sum of electronic and thermal Enthalpies -2123.752838 Eh
Sum of electronic and thermal Free Energies -2123.868752 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2258 -4.4743 -1.0400 9.4215

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.6597 -229.3095 -216.9085 18.0906 5.2186 -4.0102

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