CCL:G: NBO orbitals of benzene in gaussview
- From: "Mahmoud Ladadweh"
<nkjmo59%x%gmail.com>
- Subject: CCL:G: NBO orbitals of benzene in gaussview
- Date: Sat, 13 Feb 2021 01:17:06 -0500
Sent to CCL by: "Mahmoud Ladadweh" [nkjmo59*gmail.com]
Dear CCL subscribers,
I am not familiar with NBO analysis and I would like to produce molecular
orbitals for benzene using NBO analysis in Gaussian. I was surprised that the
NBO program produces rather strange molecular orbitals, which are
counterintuitive based on my knowledge from molecular orbital theory.
I include the heading of my input to gaussian for your reference, maybe I am
missing some important keywords. Any help in this matter would be appreciated.
Regards
%mem=4gb
%nproc=4
%chk=benzene.chk
#P B3LYP/6-311+G(d,P) pop=savemixed
benzene NBO
0 1
C1 0.0000 1.3952 0.0000
C2 1.2083 0.6976 0.0000
C3 1.2083 -0.6976 0.0000
C4 0.0000 -1.3952 0.0000
C5 -1.2083 -0.6976 0.0000
C6 -1.2083 0.6976 0.0000
H7 0.0000 2.4824 0.0000
H8 2.1498 1.2412 0.0000
H9 2.1498 -1.2412 0.0000
H10 0.0000 -2.4824 0.0000
H11 -2.1498 -1.2412 0.0000
H12 -2.1498 1.2412 0.0000