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: -566.933953791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1894 0.8392 1.2391 1.5085

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3039 -55.8355 -63.0028 8.5655 -2.0909 1.1811

JOB |

Energies

Energy Value Units
SCF Done: -566.933952579 Eh
Zero-point correction 0.134473 Eh
Thermal correction to Energy 0.145630 Eh
Thermal correction to Enthalpy 0.146574 Eh
Thermal correction to Gibbs Free Energy 0.096418 Eh
Sum of electronic and zero-point Energies -566.799479 Eh
Sum of electronic and thermal Energies -566.788323 Eh
Sum of electronic and thermal Enthalpies -566.787378 Eh
Sum of electronic and thermal Free Energies -566.837534 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0952 -1.0514 1.0773 1.5083

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5144 -55.9383 -63.8285 7.9937 2.4528 -0.5571

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