Einfachdecker

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All calculations on the B3LYP/6-311+G** level. Diffuse functions are important for the anions.

Partial atomic charges

Dipole Moment

 No dipole moment in either anion or neutral molecule

Mulliken

  • Mulliken charges neutral molecule

    Mulliken charges neutral molecule

  • Mulliken charges anion

    Mulliken charges anion

  • Mulliken charges neutral molecule

    Mulliken charges neutral molecule

  • Mulliken charges anion

    Mulliken charges anion

Einfachdecker2 neutral mulliken-numbers.png Einfachdecker2 anion mulliken-numbers.png Einfachdecker2 neutral mulliken-colors.png Einfachdecker2 anion mulliken-colors.png

ESP (Merz Kollman)

NBO

IR spectrum

Raman spectrum

Logfiles for Download

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