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: -1330.80894761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7145 -0.2100 -3.4252 3.5052

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3866 -153.9826 -142.5622 9.0905 -15.0759 -6.7321

JOB |

Energies

Energy Value Units
SCF Done: -1330.80884585 Eh
Zero-point correction 0.449648 Eh
Thermal correction to Energy 0.475493 Eh
Thermal correction to Enthalpy 0.476438 Eh
Thermal correction to Gibbs Free Energy 0.385029 Eh
Sum of electronic and zero-point Energies -1330.359198 Eh
Sum of electronic and thermal Energies -1330.333352 Eh
Sum of electronic and thermal Enthalpies -1330.332408 Eh
Sum of electronic and thermal Free Energies -1330.423817 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7599 -0.7687 -3.3343 3.5052

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2785 -148.3165 -146.9496 12.9420 11.4463 9.6733

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