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: -534.669184232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6381 -0.7096 0.1281 3.7089

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2076 -48.6828 -66.4237 5.9970 -0.0149 0.1935

JOB |

Energies

Energy Value Units
SCF Done: -534.669191760 Eh
Zero-point correction 0.142477 Eh
Thermal correction to Energy 0.152099 Eh
Thermal correction to Enthalpy 0.153043 Eh
Thermal correction to Gibbs Free Energy 0.106952 Eh
Sum of electronic and zero-point Energies -534.526714 Eh
Sum of electronic and thermal Energies -534.517093 Eh
Sum of electronic and thermal Enthalpies -534.516149 Eh
Sum of electronic and thermal Free Energies -534.562240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6107 0.8474 0.0335 3.7089

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4627 -48.2012 -66.4279 5.4536 0.1979 -0.0807

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