Old Creative Soundworks FPS2000 Digital 4.1 connected to SBLive! Value DIN card-going to upgrade with Midiland ADS4000 Dolby Digital/DTS decoder and generic 5.1 speakers, $130 for the decoder, $40 for the speakers, for entry-level Dolby/DTS 5.1 audio Old Celeron 566/Radeon 7000 box (needs upgrading to ~Duron 1ghz in order to play newer XviD/DivX files) Nview Spectra C LCD overhead panel (translucent-lies on top of overhead projector so image is projected onto wall-LCD displays just like a monitor) Click OK and the spectrum will update itself.My home theater mod is complete, pictures are forthcoming. Specify the label and range for the x- and y-axes. Plot Axes: Click the Plot Settings button ( ). Save Image: Click the Save Image button ( ), and then click in the spectrum.Įxport Data: Click the Export button ( ) to save the (x,y) data points to a file. Reset zoom: Click the Reset Zoom button ( ), and the spectrum will zoom to its default view. Zoom in: Draw a box by clicking and dragging the mouse, and the spectrum will zoom to the selected area. The following options exists for customizing or saving spectra: Spectra are displayed in the DataViewer tab of the View Results page. This allows for the absolute determination of stereochemistry for a chemical compound. The VCD spectrum can be displayed by clicking the VCD Spectrum view icon ( ). If spin-spin coupling constants are calculated, then they are reported in a table and the 1H NMR spectrum uses them instead of the value specified by the user.Ĭlicking on a peak in the NMR spectrum will highlight the atoms responsible for the peak!ĭisplaying Vibrational Circular Dichroism (VCD) SpectraĪfter a Vibrational Frequencies Calculation for which Calculate VCD Intensities was selected on the Advanced Job Options tab, the VCD intensity of each vibrational mode is displayed in the results table. Since 13C NMR spectra are typically acquired as decoupled spectra, they are plotted without any splitting to look like experimental spectra. Proton splitting is the simulated using the specified magnetic field strength and coupling constant in order for 1H NMR spectra to look like experimental spectra. NMR-equivalent protons are identified for most molecules, and their chemical shifts are averaged. The peak width is set manually by the Peak Width value.ġH and 13C shifts can be shifted relative to a spectral feature by entering an offset value in the TMS shielding textbox and clicking the Shift NMR Spectrum icon ( ). Relative frequencies and equal intensities are used. 1H and 13C NMR spectra can be displayed by clicking the View icon ( ). 1H and 13C shifts are displayed relative to TMS values at the same basis and theory, if available. The peak width is set manually by the Peak Width value.Īfter a NMR calculation, the chemical shifts of each atom are tabulated. Units can be converted between nm and eV. The UV-VIS spectrum can be displayed by clicking the UV-Vis Spectrum view icon ( ). The peak width in the displayed spectrum may be set manually with the Peak Width value.Ĭlicking on a peak in the IR or Raman spectrum will display the normal mode vibration associated with the peak!Īfter an Excited States Calculation, the excited state energies and transition intensities are tabulated. (The unscaled frequency calculated by the computational engine is reported in parentheses.) The Frequency Scale Factor may also be set manually. Thus WebMO automatically applies a Frequency Scale Factor to the computed frequencies for common methods and basis sets from the NIST table of precomputed vibrational scaling factors. The infrared, Raman, or VCD spectrum can be displayed by clicking the Spectrum, Raman, or VCD Spectrum view icon ( ).Įlectronic structure calculations are well-known to systematically over-estimate vibrational frequencies. Clicking on a peak in the spectrum will display the normal mode vibrations or atoms associated with the peak.Įxamples are given below for but-1-en-2-ol.īut-1-en-2-ol Optimized Geometry Displaying Infrared and Raman SpectraĪfter a Vibrational Frequencies calculation, the normal mode frequencies are tabulated along with infrared intensities (and Raman and VCD intensities if available). Displayed IR and NMR spectra are interactive. WebMO can display a variety of molecular spectra, depending on the capabilities of the underlying engine. When a job has completed, from the Job Manager page click either the job name or the View Job icon ( ).
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