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: -1141.31416986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6521 1.7242 -2.5629 5.5842

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2989 -141.0451 -133.5205 0.7938 3.7289 0.1810

JOB |

Energies

Energy Value Units
SCF Done: -1141.31415468 Eh
Zero-point correction 0.368743 Eh
Thermal correction to Energy 0.394292 Eh
Thermal correction to Enthalpy 0.395236 Eh
Thermal correction to Gibbs Free Energy 0.310831 Eh
Sum of electronic and zero-point Energies -1140.945412 Eh
Sum of electronic and thermal Energies -1140.919862 Eh
Sum of electronic and thermal Enthalpies -1140.918918 Eh
Sum of electronic and thermal Free Energies -1141.003323 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8977 0.5907 2.6148 5.5834

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5679 -140.4270 -133.8131 -0.0242 5.1401 -1.9909

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