A Calculation of dipole and quadrupole momentum of CO

[deFe_9807]

This is my first post of this topic so I hope it is in the correct place.
I need some help to figure out the using of GAUSSIAN in order of calculate the dipole and quadrupole moment for the carbon monoxide molecule with different levels of theory (SCF and Post Hartree Fock methods). In particular, I have some problem in quadrupole momentum calculation.

I'm considering the traceless quadrupole moment tensor for my calculation and because CO is a linear molecule it is sufficient to use only the zz component. The value I carry out from the calculation are significantly different from the experimental (and so the value found by some authors who carried out the same calculation) but they show a deviation of circa 50% from the values in the paper I'm using as reference.

I thought that probably I wrote the input file wrong, but the dipole moment matches both the experimental and the computational results.

TheGAUSSIAN input file I wrote contains the keywords Density=current and Prop=Dipole.

I hope someone could help me.

Thank you!

 

[Twigg]

Sorry, the information in this post isn't very clear and I can't follow. Can you list for us the references you mentioned, and list the values you calculated as well as the literature results (both theory and experiment)? Can you also share your input file (if it's in an ASCII or other freely readable format) or summarize the main parameters and their values?

 

[deFe_9807]

Hi Twigg,
Yes, sorry for the lack of information. The references I'm using come from the paper "Method/Basis Set Dependence of the Traceless Quadrupole Moment Calculation for N₂, CO₂, SO₂, HCl, CO, NH₃, PH₃, HF, and H₂O" by Siegfried Hofinger and Martin Wendland and these are the result they obtained for the qadrupole moment traceless tensor.

In the paper (I don't know if I am allowed to share the pdf here) they say that, in order to compute the quadrupole moment traceless tensor, they used another software developed by themselves.
In the next Table I list the results that I carried out with the GAUSSIAN

I share to you also one of the input files I wrote (the other are the same but I just changed the method and the basis set) and the correspondig output file.
The experimental value is obtained from https://cccbdb.nist.gov/quadlistx.asp#1998Gra/Imr:49 and for CO it is -9.47± 0.15 ⋅10^-40 C⋅m² (-2.1107± 0.034 a.u.). The calculated value used as reference is -1.44±0.03 a.u. (Wolinski, K.; Sadlej, A. J.; Karlström, G. Mol Phys 1991, 72, 425–432).

Thank you for your availability and I hope this post is clearer than the previous.