GENERAL INFO

Title: 94__tbu_xanthene_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477822
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C25H37BNO
Calculation type: Single point Structure
Method(s): wb97xd nosymm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -1129.80900144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0591 1.7052 -0.0077 8.2376

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.8805 -186.2605 -197.7775 -5.2396 1.7155 1.8806

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