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Topic: Problem Of Charge  (Read 1654 times)

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Offline kunig

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Problem Of Charge
« on: January 26, 2015, 11:19:44 AM »
Hello,
I want to optimize a molecule with gaussian 03 before and after deprotonation of two groups (COOH) in the molecule.
So, i want to ask if i have to change the total charge of molecule to (-2) after the deprotonation (2COO-).
Thank you 

Offline Irlanur

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Re: Problem Of Charge
« Reply #1 on: January 26, 2015, 02:31:50 PM »
Well yes? or do you include the protons?

Offline kunig

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Re: Problem Of Charge
« Reply #2 on: January 26, 2015, 03:20:30 PM »
Well yes? or do you include the protons?

Hello, thank you for replying
The molecule contain two groups (COOH), the total charge is 0
i want to make a deprotonation of the two groups (COOH) (2COOH -2H+ to obtain 2COO-). So in the new structure with two groups (COO-), when i define the charge in the gaussian 03 program , i will put -2 ? is that correct ?
Thanks in advance. 

Offline Irlanur

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Re: Problem Of Charge
« Reply #3 on: January 26, 2015, 03:43:58 PM »
of course... what else?

Offline kunig

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Re: Problem Of Charge
« Reply #4 on: January 26, 2015, 03:48:45 PM »
of course... what else?

Ok Thank you :)

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