ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 3 1

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -427.628721314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0319 0.0005 0.9533 0.9539

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.0757 -3.1004 -17.8094 -0.0040 -0.1376 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -427.628721314 Eh
Zero-point correction 0.200778 Eh
Thermal correction to Energy 0.212136 Eh
Thermal correction to Enthalpy 0.213080 Eh
Thermal correction to Gibbs Free Energy 0.165022 Eh
Sum of electronic and zero-point Energies -427.427943 Eh
Sum of electronic and thermal Energies -427.416585 Eh
Sum of electronic and thermal Enthalpies -427.415641 Eh
Sum of electronic and thermal Free Energies -427.463700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0319 0.0005 0.9533 0.9539

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.0757 -3.1004 -17.8094 -0.0040 -0.1376 -0.0023

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