GENERAL INFO

Title: 96__ph_xanthene_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477810
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C29H29BNO
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: -1277.42368716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2237 1.3417 0.2803 7.3526

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.0266 -210.3414 -200.4248 6.3267 0.1184 5.1352

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