Displaying Atomic Charges Computed in Gaussian

The Results=>Charge Distribution menu item opens the Display Atomic Charges dialog (see figure below). This tool manages the display of partial charge density as computed by various methods in Gaussian. Displays are available in the Atomic Charges area of the dialog for the default Mulliken charges and other computed charges that are available for this job. The Type menu lists the available choices.

r_charges.tif
Displaying Atomic Charges
The dialog on the left is used to control what charges are shown and how they are displayed. The window in
the middle shows the numeric charge numbers display, and the one on the right shows the atoms colored by
charge (reflecting the settings in the dialog on the left), as well as the dipole moment vector.

By default, the color spectrum for charge display is set by reading the maximum charge computed for the molecule and setting the range to match the charge. The range can also be adjusted manually by entering values into the Color Range fields.

The remaining checkboxes in the top portion of this dialog have the following meanings:

The Dipole Moment area of the dialog controls whether a vector representing the dipole moment is included in the display. When the vector is displayed, you can specify the scaling factor for the vector’s length (the default is about 1.0) as well as its origin. The available values for the latter are illustrated in the preceding figure.

The buttons at the bottom of the Display Charge Distribution dialog control whether the display persists after the dialog is closed. Clicking Close will cause the Atomic Charges display to be retained, while clicking Cancel will return the View window to its normal state.