Computational Nanochemistry Study of the Molecular Structure and Properties of Chlorophyll a

Table 1

Molecular dipole moments 𝜇 (in Debye) and global polarizabilities 𝛼 (in Bohr³) of chlorophyll a calculated with the M06, M06L, M06-2X, and M06-HF density functionals and the MIDIY and DGDZVP basis sets.

Property	M06	M06L	M06-2X	M06-HF
μ	5.574	5.498	6.074	7.584
α	761.74	786.94	754.28	744.11