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: -525.064958123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3183 -0.7517 -0.4357 0.9253

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8800 -80.5863 -84.2061 -0.3399 -1.1381 -1.1838

JOB |

Energies

Energy Value Units
SCF Done: -525.064992741 Eh
Zero-point correction 0.329086 Eh
Thermal correction to Energy 0.342905 Eh
Thermal correction to Enthalpy 0.343849 Eh
Thermal correction to Gibbs Free Energy 0.290290 Eh
Sum of electronic and zero-point Energies -524.735906 Eh
Sum of electronic and thermal Energies -524.722088 Eh
Sum of electronic and thermal Enthalpies -524.721143 Eh
Sum of electronic and thermal Free Energies -524.774703 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2786 0.7800 0.4127 0.9253

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8793 -80.7632 -84.1002 0.5545 1.0808 -1.3364

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