From sschulz[ AT ]weasel.chemie.fu-berlin.de Mon Oct 6 14:28:53 1997 Received: from weasel.chemie.fu-berlin.de for sschulz -A_T- weasel.chemie.fu-berlin.de by www.ccl.net (8.8.3/950822.1) id OAA20636; Mon, 6 Oct 1997 14:15:07 -0400 (EDT) Received: (from sschulz ^at^ localhost) by chemie.fu-berlin.de (8.7.1/8.7.1) id UAA24002; Mon, 6 Oct 1997 20:15:11 +0200 (METDST) Date: Mon, 6 Oct 1997 20:15:10 +0200 (METDST) From: Stefan Schulz To: chemistry- at -www.ccl.net Subject: IR-Spectrum with GAUSSIAN 94 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, after a succesful compound optimization and frequency GAUSSIAN 94 job I get a bunch of regular output lines like this: Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), Raman depolarization ratios, reduced masses (AMU), force constants (mDyne/A) and normal coordinates: 1 2 3 A' A' A" Frequencies -- 274.3467 368.7678 446.3764 Red. masses -- 6.6004 1.1200 1.1113 Frc consts -- 0.2927 0.0897 0.1305 IR Inten -- 0.2635 333.4733 1.8949 My questions are: o What does the IR-intensity unit KM/Mole mean i.e. what does KM stand for? o By which formula are the IR-intensities actually calculated? Any help will be appreciated :-) Regards Stefan Schulz =-=-=-=-this message is transmitted on 100 % recycled electrons-=-=-=-= | | | | sschulz # - at - # chemie.fu-berlin.de | Stefan Schulz | | Tel. ++49/30/838 3348 | FU Berlin - Theoretical Chemistry | | ++49/30/838 2351 | Takustrasse 3 | | FAX. ++49/30/838 4792 | D-14195 Berlin | =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=