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: -671.553938144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2835 1.2452 0.7876 1.9540

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3977 -86.8833 -97.1381 -9.7447 -0.4295 0.7385

JOB |

Energies

Energy Value Units
SCF Done: -671.553855234 Eh
Zero-point correction 0.252413 Eh
Thermal correction to Energy 0.267075 Eh
Thermal correction to Enthalpy 0.268019 Eh
Thermal correction to Gibbs Free Energy 0.209586 Eh
Sum of electronic and zero-point Energies -671.301442 Eh
Sum of electronic and thermal Energies -671.286780 Eh
Sum of electronic and thermal Enthalpies -671.285836 Eh
Sum of electronic and thermal Free Energies -671.344269 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2652 -1.1317 -0.9675 1.9539

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4813 -86.8415 -96.7845 9.5369 1.4461 2.2312

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