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: -1861.36664658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1085 -7.1314 -2.9077 7.7021

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3203 -144.9790 -143.0445 8.7802 -7.7305 5.0825

JOB |

Energies

Energy Value Units
SCF Done: -1861.36661019 Eh
Zero-point correction 0.227444 Eh
Thermal correction to Energy 0.248777 Eh
Thermal correction to Enthalpy 0.249721 Eh
Thermal correction to Gibbs Free Energy 0.173936 Eh
Sum of electronic and zero-point Energies -1861.139167 Eh
Sum of electronic and thermal Energies -1861.117833 Eh
Sum of electronic and thermal Enthalpies -1861.116889 Eh
Sum of electronic and thermal Free Energies -1861.192675 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0356 7.6708 -0.6983 7.7026

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4722 -142.3065 -144.9986 3.2639 9.9398 -5.0475

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