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: -519.649544976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5651 1.6598 -0.3162 3.9452

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8260 -57.6346 -63.0033 7.0025 0.4312 -1.3000

JOB |

Energies

Energy Value Units
SCF Done: -519.649505862 Eh
Zero-point correction 0.242079 Eh
Thermal correction to Energy 0.254940 Eh
Thermal correction to Enthalpy 0.255884 Eh
Thermal correction to Gibbs Free Energy 0.202108 Eh
Sum of electronic and zero-point Energies -519.407427 Eh
Sum of electronic and thermal Energies -519.394566 Eh
Sum of electronic and thermal Enthalpies -519.393622 Eh
Sum of electronic and thermal Free Energies -519.447398 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1934 -1.3491 -0.6017 3.5185

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3416 -58.3306 -62.4587 6.7329 0.2655 1.9197

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