From owner-chemistry ":at:" ccl.net Wed Dec 31 11:21:01 2008 From: "Roman D Gorbunov rgorbuno[*]aecom.yu.edu" To: CCL Subject: CCL: Transition Dipole Moments in Gaussian Message-Id: <-38380-081231111949-23198-5yEiJFSpWRD6xA5X8eka8w|server.ccl.net> X-Original-From: "Roman D Gorbunov" Date: Wed, 31 Dec 2008 11:19:44 -0500 Sent to CCL by: "Roman D Gorbunov" [rgorbuno+/-aecom.yu.edu] Dear Jianping Wang, Thank you for your answer. However I cannot find the "electric components" in my output file. You mean "electric components" of what? And in which form they are given? In my output file I have date in the following form: Dipole derivatives wrt mode 1: -1.63752D-01 7.85856D-01 -1.21676D+00 Vibrational polarizability contributions from mode 1 3.6068932 83.0704853 199.1454278 Vibrational hyperpolarizability contributions from mode 1 0.0000000 0.0000000 0.0000000 Dipole derivatives wrt mode 2: 1.93037D-02 -2.30767D-01 -5.74025D-01 Vibrational polarizability contributions from mode 2 0.0340628 4.8679462 30.1203643 Vibrational hyperpolarizability contributions from mode 2 0.0000000 0.0000000 0.0000000 And so on. After that block I have the "normal mode analysis" part: Diagonal vibrational polarizability: 236.0712999 407.3173318 444.4658897 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 4 5 A A A A A Frequencies --- 14.1444 17.1580 28.2750 30.5759 40.1941 Reduced masses --- 6.0969 7.0568 5.8666 6.4246 6.5633 Force constants --- 0.0007 0.0012 0.0028 0.0035 0.0062 IR Intensities --- 2.1249 0.3831 2.1005 0.1977 4.3406 So, I do not see there something like "electric components". Thank you for your help, Roman