CCL: breaking C-Br bond

["Gkourmpis, Thomas" <Thomas.Gkourmpis=-=borealisgroup.com>]

What exactly do you mean by broken bond?

 

Is the distance between C and Br larger than it should or the bond is invisible in GaussView? (Based on the input you gave I assume youâre using Gaussian)

 

I would check the output (or chk) file to see the bond distance instead of relying on the visual capabilities of GaussView. If the bond is acceptable in the file then it is OK. For future reference if you want all the user defined bonds to be visible when using GaussView you can save the atomic connectivity when you submit your job.

 

I hope that helps

Thomas

 

From: owner-chemistry+thomas.gkourmpis==borealisgroup.com ^%at%^ ccl.net [mailto:owner-chemistry+thomas.gkourmpis==borealisgroup.com ^%at%^ ccl.net] On Behalf Of phamphat tan phamptan864_+_yahoo.com.vn
Sent: Tuesday, February 07, 2012 4:46 AM
To: Gkourmpis, Thomas
Subject: CCL: breaking C-Br bond

 

Dear Sir,

Would you like to gelp me a problem following:

I opt tertbuthylbromur (Me)3C-Br in H2O from formular be optimized in gas phase with keywords:

# opt b3lyp/6-31+g(d) scrf=(solvent=water) nosymm geom=connectivity
scf=tight

0 1

The program normally ended, but open file .out the structure was broken C-Br bond.

Thanks

Best regards.

This Email and any files transmitted with it are confidential and intended solely for the use of the individual or the entity to whom it is addressed. If you have received this Email by error, please notify the sender and delete the material from any storage device. Borealis extends no warranties and makes no representations as to the accuracy or completeness of the information provided. It is the customer's responsibility to inspect and test our products and technical advice in order to satisfy itself as to the suitability of the products and technical advice for the customer's particular purpose.