CCL:G: Units in Transition Dipole Matrix of Gaussian Anharmonic Calculation



 Sent to CCL by: "Robert William Molt"
 [r.molt.chemical.physics|,|gmail.com]
 I have a question pertaining to the units in the output of a Gaussian09 revision
 E
 calculation. I have tried contacting the folks at Gaussian, but they elected not
 to
 respond. I am hoping someone has experience to know the unit choice.
 In an anharmonic calculation (i.e., specified by #p B971/gen freq=
 (anharmonic,readanharm)), in the output, one can find the anharmonic transition
 moments. What are the units? Are they in Bohr radii or in Angstroms? Unless the
 table is
 referring to the derivative of the electric dipole moment with respect to the
 normal mode
 and thus unitless? The table in question is printed below, as a example. I
 certainly hope
 the answer isn't obvious and I am just missing it!
      ==================================================
                Anharmonic Transition Moments
      ==================================================
 Electric dipole : Fundamental Bands
 ------------------------------------------------------------------------
   Mode(Quanta)             X                 Y                 Z
     1(1)               -0.229363E-02      0.216347E-04 -0.165372E-04
     2(1)               -0.378456E-05     -0.757900E-02 0.495758E-02
     3(1)               -0.174538E-03     -0.292937E-01 -0.108572E-01
     4(1)                0.640748E-02     -0.147416E-03 -0.387546E-04
     5(1)               -0.331733E-03     -0.412749E-02 0.217199E-01
     6(1)               -0.322556E-01      0.140901E-03 -0.301806E-03
     7(1)               -0.135410E-04      0.157547E-01 -0.349931E-01
     8(1)                0.339716E-01     -0.840677E-04 -0.669247E-04
     9(1)                0.106962E-03      0.291647E-01 -0.150517E-01
    10(1)                0.835677E-04      0.188475E-01 0.131796E-01
    11(1)                0.623295E-02     -0.124958E-03 -0.688922E-04
    12(1)                0.250309E-05      0.635861E-03 0.153666E-01
    13(1)               -0.165867E-01      0.545289E-04 0.397994E-05
    14(1)                0.363989E-04      0.402722E-02 -0.120758E-01
    15(1)               -0.410448E-02      0.317111E-04 -0.106966E-04
   16(1)                0.116963E-01     -0.440165E-04 0.532907E-05
    17(1)                0.118271E-05      0.652388E-03 -0.173159E-02
    18(1)                0.351650E-04      0.977472E-02 -0.934390E-02
    19(1)               -0.234592E-01      0.717347E-04 -0.519995E-05
    20(1)                0.836829E-04      0.252747E-01 0.380139E-01
    21(1)               -0.806775E-02      0.324950E-04 0.131289E-04
    22(1)                0.279633E-01     -0.109396E-03 0.593255E-05
    23(1)                0.203583E-04      0.792405E-02 0.338931E-01
    24(1)                0.481287E-04      0.162253E-01 -0.243383E-01
    25(1)                0.612414E-04      0.203126E-01 0.409559E-01
    26(1)               -0.101900E-01      0.478852E-04 0.820998E-05
    27(1)               -0.303762E-04     -0.882881E-02 -0.330163E-01
    28(1)               -0.442498E-04     -0.440780E-03 -0.292694E-02
    29(1)                0.157015E-01     -0.644128E-04 -0.351860E-05
    30(1)                0.154980         -0.536615E-03 0.152241E-04