From owner-chemistry@ccl.net Thu Apr 13 07:25:01 2017 From: "Robert William Molt r.molt.chemical.physics .. gmail.com" To: CCL Subject: CCL:G: Units in Transition Dipole Matrix of Gaussian Anharmonic Calculation Message-Id: <-52739-170413072427-14230-1UidyRA/sBPQoQmJHSzGeA{=}server.ccl.net> X-Original-From: "Robert William Molt" Date: Thu, 13 Apr 2017 07:24:25 -0400 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