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: -227.093253246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4018 -1.1643 0.0036 3.5956

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2682 -24.4714 -31.2211 0.7939 0.0078 -0.0105

JOB |

Energies

Energy Value Units
SCF Done: -227.093265813 Eh
Zero-point correction 0.091551 Eh
Thermal correction to Energy 0.096435 Eh
Thermal correction to Enthalpy 0.097379 Eh
Thermal correction to Gibbs Free Energy 0.063470 Eh
Sum of electronic and zero-point Energies -227.001715 Eh
Sum of electronic and thermal Energies -226.996831 Eh
Sum of electronic and thermal Enthalpies -226.995887 Eh
Sum of electronic and thermal Free Energies -227.029796 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7108 3.5247 0.0015 3.5956

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.0884 -32.1912 -31.2216 3.6639 0.0028 0.0122

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