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: -797.178594875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2917 0.3455 -0.0539 0.4554

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3157 -94.4924 -94.5505 -1.8191 1.1613 0.6407

JOB |

Energies

Energy Value Units
SCF Done: -797.178568829 Eh
Zero-point correction 0.313464 Eh
Thermal correction to Energy 0.329130 Eh
Thermal correction to Enthalpy 0.330074 Eh
Thermal correction to Gibbs Free Energy 0.270806 Eh
Sum of electronic and zero-point Energies -796.865105 Eh
Sum of electronic and thermal Energies -796.849439 Eh
Sum of electronic and thermal Enthalpies -796.848495 Eh
Sum of electronic and thermal Free Energies -796.907763 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2785 0.3565 0.0520 0.4554

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3547 -94.6264 -94.5315 1.9910 1.1348 -0.6650

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