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: -894.523260474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7404 -0.6587 0.4753 8.7780

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0711 -105.7792 -111.4444 0.4639 -1.0655 -6.5656

JOB |

Energies

Energy Value Units
SCF Done: -894.523261206 Eh
Zero-point correction 0.221997 Eh
Thermal correction to Energy 0.237707 Eh
Thermal correction to Enthalpy 0.238652 Eh
Thermal correction to Gibbs Free Energy 0.178059 Eh
Sum of electronic and zero-point Energies -894.301264 Eh
Sum of electronic and thermal Energies -894.285554 Eh
Sum of electronic and thermal Enthalpies -894.284610 Eh
Sum of electronic and thermal Free Energies -894.345202 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7396 0.6353 -0.5186 8.7780

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0001 -105.9132 -111.4165 -1.0947 0.9927 -6.5408

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