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19F isotropic chemical shifts for alkali, alkaline earth and rare earth ofcolumn 3 basic fluorides are measured and the corresponding isotropic chemicalshieldings are calculated using the GIPAW method. When using PBE exchangecorrelation functional for the treatment of the cationic localized emptyorbitals of Ca2+, Sc3+ (3d) and La3+ (4f), a correction is needed to accuratelycalculate 19F chemical shieldings. We show that the correlation betweenexperimental isotropic chemical shifts and calculated isotropic chemicalshieldings established for the studied compounds allows to predict 19F NMRspectra of crystalline compounds with a relatively good accuracy. In addition,we experimentally determine the quadrupolar parameters of 25Mg in MgF2 andcalculate the electric field gradient of 25Mg in MgF2 and 139La in LaF3 usingboth PAW and LAPW methods. The orientation of the EFG components in thecrystallographic frame, provided by DFT calculations, is analysed in term ofelectron densities. It is shown that consideration of the quadrupolar chargedeformation is essential for the analysis of slightly distorted environments orhighly irregular polyhedra.

NMR parameters in alkali, alkaline earth and rare earth fluorides from first principle calculations