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: -671.751015230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8585 -0.3454 -0.9059 2.0962

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9968 -77.5144 -93.5869 3.7944 -5.0812 -0.0435

JOB |

Energies

Energy Value Units
SCF Done: -671.751010174 Eh
Zero-point correction 0.270714 Eh
Thermal correction to Energy 0.284771 Eh
Thermal correction to Enthalpy 0.285715 Eh
Thermal correction to Gibbs Free Energy 0.227348 Eh
Sum of electronic and zero-point Energies -671.480296 Eh
Sum of electronic and thermal Energies -671.466239 Eh
Sum of electronic and thermal Enthalpies -671.465295 Eh
Sum of electronic and thermal Free Energies -671.523662 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8400 -0.2827 0.9637 2.0963

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7897 -77.7400 -93.8599 -4.3779 -4.8769 -0.4421

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