Atom Properties


The Atom Properties dialog

The Atom Properties dialog is used to visualize atomic properties from a completed Gaussian Calculation. The Name menu allows you to select the atomic property to display (only items present in the Gaussian log/checkpoint file will be active). The examples here will use the Mulliken Charge property for demonstration.

The Color Range fields specify the endpoint values of the color range used to color atoms by property value. By default, the range is taken from the minimum and maximum values present in the data.

The Symmetric Range for Color checkbox will force the Color Range input to use the same absolute value for the minimum and maximum. The default values are ±max(|data_max|,|data_min|).

The Fixed Range for Color checkbox will enable you to enter your own values in the Color Range input.

The Show Colors checkbox colors the atoms according to the settings in the Color Range fields:


Atom Coloring
Atoms are colored by their predicted Mulliken charge.

The Show Numbers checkbox displays the numeric property value for each atom in the View window:


Property Value Display
Each atom is labeled with its predicted Mulliken charge.

You can leave the dialog with either the Close or Cancel buttons. Close maintains the atomic properties display after the dialog closes, while Cancel restores the normal View display.