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: -654.312936696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2009 2.1539 -3.6292 4.3878

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5468 -90.8626 -97.0112 2.4228 -5.7826 2.7397

JOB |

Energies

Energy Value Units
SCF Done: -654.312949552 Eh
Zero-point correction 0.326421 Eh
Thermal correction to Energy 0.341455 Eh
Thermal correction to Enthalpy 0.342399 Eh
Thermal correction to Gibbs Free Energy 0.283091 Eh
Sum of electronic and zero-point Energies -653.986529 Eh
Sum of electronic and thermal Energies -653.971494 Eh
Sum of electronic and thermal Enthalpies -653.970550 Eh
Sum of electronic and thermal Free Energies -654.029859 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1266 -0.5360 -4.2071 4.3882

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1971 -89.8347 -98.6159 -0.1884 5.8195 0.2959

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