CCL:G: Orbital dipole using gaussian03



 Sent to CCL by: "Robson Silva Oliboni" [rooliboni%a%gmail.com]
 Hi,
 I'm trying to calculate the dipole moment of the individual molecular
 orbitals using gaussian. For this, I use cubegen to generate a cube with the
 appropriate molecular orbital, like
 $ cubegen 0 MO=11 orbital.fchk orbital.cube 0 h
 After this, I use cubman to calculate the proprieties of the cube (i. e., the
 MO=11). After this, the results are
  Alpha MO coefficients
  SumAP=    7.3110397131 SumAN=   -7.2921897843 SumA=    0.0188499288
  CAMax=    0.3893020000 XYZ=   -2.6240520000    0.3278460000    0.1474330000
  CAMin=   -0.3932980000 XYZ=   -2.6240520000   -0.3922340000   -0.2126070000
  DipAE=    0.0690202616   -7.8794546051   -4.7197939658
  DipAN=   -0.0000020000    0.0000000000    0.0000030000
  DipA=     0.0690182616   -7.8794546051   -4.7197909658
 But looking for the dipole moments of the individual occupied orbitals, they
 don't make sense! I mean, don't agree at all with the dipole moment of the
 molecule.
 How this calculate (the dipole, using cubman) is made?
 Thanks.
 Robson
 mail: rooliboni a gmail.com
 Universidade Federal de Santa Catarina - UFSC