I have done a PBE DFT total energy calculation on trans-azobenzene using 6-31G basis set. The output HOMO LUMO energy are
HOMO = -0.232737
LUMO = -0.095934
Vector 47 Occ=2.000000D+00 E=-2.042511D-01 Symmetry=au
MO Center= 8.6D-16, -2.0D-15, -2.6D-17, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.231762 5 C pz 114 -0.231762 17 C pz
14 0.215979 2 C pz 87 0.215979 14 C pz
5 -0.193556 1 N pz 78 -0.193556 13 N pz
45 -0.173935 5 C pz 118 -0.173935 17 C pz
59 0.164878 7 C pz 132 0.164878 19 C pz
Vector 48 Occ=2.000000D+00 E=-1.730196D-01 Symmetry=ag
MO Center= 4.2D-16, 6.9D-16, -2.3D-18, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.406492 1 N px 76 -0.406492 13 N px
7 0.267589 1 N px 80 -0.267589 13 N px
6 0.243693 1 N s 79 0.243693 13 N s
15 -0.234813 2 C s 88 -0.234813 14 C s
61 0.231512 7 C px 134 -0.231512 19 C px
Vector 49 Occ=0.000000D+00 E=-1.098084D-01 Symmetry=bg
MO Center= -1.9D-15, 7.1D-15, 1.4D-16, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.364349 1 N pz 78 -0.364349 13 N pz
9 0.316606 1 N pz 82 -0.316606 13 N pz
41 0.189257 5 C pz 114 -0.189257 17 C pz
45 0.187283 5 C pz 63 -0.187746 7 C pz
118 -0.187283 17 C pz 136 0.187746 19 C pz
Vector 50 Occ=0.000000D+00 E=-3.444670D-02 Symmetry=bg
MO Center= -2.1D-15, 3.1D-15, 2.7D-16, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.321091 3 C pz 100 -0.321091 15 C pz
54 0.316982 6 C pz 127 -0.316982 18 C pz
36 -0.255164 4 C pz 50 0.255902 6 C pz
109 0.255164 16 C pz 123 -0.255902 18 C pz
23 0.253006 3 C pz 96 -0.253006 15 C pz
However, when I looked at each MO, the energies do not match the HOMO-LUMO energy reported earlier. May I ask what is the true HOMO LUMO gap and energy?
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