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: -1388.32757158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1793 1.4135 -1.9288 2.6663

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3862 -106.5322 -104.9970 -0.6392 8.0602 -1.9316

JOB |

Energies

Energy Value Units
SCF Done: -1388.32758470 Eh
Zero-point correction 0.207718 Eh
Thermal correction to Energy 0.223069 Eh
Thermal correction to Enthalpy 0.224013 Eh
Thermal correction to Gibbs Free Energy 0.165759 Eh
Sum of electronic and zero-point Energies -1388.119867 Eh
Sum of electronic and thermal Energies -1388.104516 Eh
Sum of electronic and thermal Enthalpies -1388.103572 Eh
Sum of electronic and thermal Free Energies -1388.161826 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1758 -1.6034 -1.7773 2.6669

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1144 -105.0890 -105.8609 -1.4620 -7.5575 2.5631

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