ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -599.212464924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9885 -0.2526 0.3861 4.0151

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7469 -64.8452 -87.9629 -1.3357 1.4909 -1.1948

JOB |

Energies

Energy Value Units
SCF Done: -599.212447815 Eh
Zero-point correction 0.304300 Eh
Thermal correction to Energy 0.320606 Eh
Thermal correction to Enthalpy 0.321550 Eh
Thermal correction to Gibbs Free Energy 0.261075 Eh
Sum of electronic and zero-point Energies -598.908147 Eh
Sum of electronic and thermal Energies -598.891842 Eh
Sum of electronic and thermal Enthalpies -598.890897 Eh
Sum of electronic and thermal Free Energies -598.951373 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6374 0.2566 -0.5016 3.6808

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2652 -64.9475 -87.8782 1.0999 -1.5587 -1.7130

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