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: -843.355721617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5466 3.6457 -0.5175 4.4771

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6019 -108.3841 -119.9571 1.9902 0.5917 -5.4288

JOB |

Energies

Energy Value Units
SCF Done: -843.355670628 Eh
Zero-point correction 0.329328 Eh
Thermal correction to Energy 0.348771 Eh
Thermal correction to Enthalpy 0.349715 Eh
Thermal correction to Gibbs Free Energy 0.277611 Eh
Sum of electronic and zero-point Energies -843.026343 Eh
Sum of electronic and thermal Energies -843.006899 Eh
Sum of electronic and thermal Enthalpies -843.005955 Eh
Sum of electronic and thermal Free Energies -843.078060 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0105 -1.8538 -0.7264 4.4775

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2282 -108.0485 -119.8332 -3.0659 4.0787 4.2789

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