Working with Spectra
All spectra can be manipulated for viewing in a variety of ways:
The Plots Menu for Spectra Displays
This menu is found in all plot and spectra windows. This particular example comes from the plots window displayed for an IRC calculation. Currently, all available spectra are visible.
Zooming In on a Spectrum
The spectrum on the left is the one initially displayed by GaussView. Here, we are zooming in on the indicated rectangular area. The resulting view is displayed on the right.
The menu on the right appears when you right click within a spectrum.
The options in the context menu generally apply only to the current spectrum. They have the following meanings:
The context menu for spectra contains the
item. This may be used to save the numeric data corresponding to a plot/spectrum to an external file. Here is an example of the data saved from an IR spectrum:# IR Spectrum
# X-Axis: Frequency (cm-1)
# Y-Axis: <html>ε</html> (M-1 cm-1)
# Peak information
# X Y
# 92.0270000000 295.0377577730
# 211.5876000000 210.4813272886
…
# Spectra
# X Y DY/DX
0.0000000000 0.0443536939 0.0009621102
8.7500000000 0.0541413503 0.0012972784
17.5000000000 0.0675621566 0.0018078842
…
You can specify the range of data and step size between points for this kind of data via the additional fields that GaussView adds to the standard Save dialog (illustrated to the right of the data above).
For NMR spectra, an additional summary file may also be written, using the
item on the spectrum’s context menu. Here is an example:# Summary of NMR spectra ( SCF GIAO Magnetic shielding)
# Degenerate peaks are condensed together (Degeneracy Tolerance 0.05)
#
# Shielding (ppm) Degeneracy Elem Atoms
26.6182000000 1.0000 H 1
27.7949000000 2.0000 H 5,6
76.9883000000 1.0000 C 2
93.9401000000 1.0000 C 3
106.1777000000 1.0000 C 4