Should 4-amino-tempo has an imaginary frequency?

Find answers or ask questions regarding Dalton calculations.
Please upload an output file showing the problem, if applicable.
(It is not necessary to upload input files, they can be found in the output file.)

Post Reply
Posts: 290
Joined: 24 Sep 2014, 08:36
First name(s): yan
Last name(s): xiong
Country: China

Should 4-amino-tempo has an imaginary frequency?

Post by xiongyan21 » 10 Nov 2019, 06:22

When 4-aminotempo has been optimized using ROHF DFTB3, the subsequent vibrational analysis with 6-31G+(d,p) has a small imaginary frequency around 96 cm^-1. Is this structure suitable, although the reorganzation energy, outer and total, obtained in the existence of a self-assembled monolayer is quite close to the experimental data published in an article? Perhaps this means a little proloned C-N bond length.

Post Reply

Who is online

Users browsing this forum: Bing [Bot] and 1 guest