CCL: Transition Dipole Moments in Gaussian
- From: "Roman D Gorbunov"
<rgorbuno#%#aecom.yu.edu>
- Subject: CCL: Transition Dipole Moments in Gaussian
- 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