Dear all; I am getting HOMO as -0.2085 and LUMO as -0.06912 and LUMO-HOMO and band gap of 0.13938. what are the units? all calculation were from gaussian calculation? Plus how can I convert to the desired units for band gap
All Gaussian values is in Atomic units(Hartree). For conversion, Multiply your value by 27.2114 which convert your hartree value into eV. Usually, the band gap energy values are mentioned in eV units
in some programs the energy unite of HOMO or LUMO is eV
in Gaussian versions the unite is Hartree [ atomic unit of energy, named after the British physicist Douglas Hartree. It is defined as 2R∞hc, where R∞ is the Rydberg constant, h is the Planck constant and c is the speed of light] , the relation between Hartree and eV units :