Suggestions on Gaussian calculation of Spiro-OMe-TAD
Hello,
I am trying to optimize the structure of the well-known reported molecule Spiro-OMe-TAD, a HTL for solar cells. As reported, it should give zero dipole moment as it has a symmetry structure. But to the surprise, I am getting 0.9575 debye while optimizing in ground state DFT and the obtained HOMO and LUMO diagrams are also not matching with the reported one.
I couldn't figure out the error what might have done. Also, it took very long time for the calculation as I am using my personal computer.
Also, I am attaching my gaussian file here. (.log)
So, It would be great help for me on this regard.
Thanks.