Tutorial 08 | Describing Chemical Reactions With Gaussian | Dr M A Hashmi

[@MuhammadAtif.Chemistry]

Dr Sab Thank you for providing such a grate quality knowledge about computational chemistry, kindly make a video about quantum tunneling effect in theoretical chemical reactions.

[@lknowledgetech3505]

Next video sir. It very helpfull for ke sir. You are great. Thank you sir. I learned more from here. You are my favorite

[@WisdomCenter]

So nice of you. I have added two more videos today. Time constraints don't allow me to make videos more frequently

[@HABIBULLAH-uu7dm]

Really nice one. JazzakAllah for your valuable tutorial.

[@WisdomCenter]

It's my pleasure

[@HABIBULLAH-uu7dm]

@@WisdomCenter Sir. Kindly, accept my request on LinkedIn Please. I want to discuss something with you if you are convenient. Thanks

[@muralidharpandey6074]

How we can show the reaction path in between Tyrosine present in an enzyme and phosphodiester bond of DNA.Please suggest a video

[@FareedaKalsoom]

Thank you so much. Your work is really appreciable. For adjusting atoms in same line, I guess it’s better to use angle editor to set to 180 instead of shift+alt as it take more efforts And time

[@WisdomCenter]

Yes, you are right

[@feelmotivated7256]

How to calculate size of vacuum and energy convergence by gussian

[@jamalnawaz7901]

The tutorial was really helpful and crystal clear. Mashallah, Allah aapko jaza e khaer de..... Can you provide a demo/link for addition of Li to carbon lattice (intercalation) and how to find gibbs free energy of each mole of Li added

[@WisdomCenter]

I am sorry I don't have an idea about your question about Li

[@amanullah-hf5gp]

please the last graph kaha pe show hoga please

[@loveonly786]

Thank you, Doctor Sahib. Doctor Sahib please also explain how to add a catalyst

[@WisdomCenter]

Welcome. You can add a catalyst and model the reaction same way as you did with other reactants

[@muralidharpandey6074]

Your all videos are very useful

[@WisdomCenter]

Thanks a lot

[@vacuumcleaner-h1u]

sir, where is the video where you told you would show finding transition state with the help of PES

[@WisdomCenter]

Sorry didn't yet find time for that. Will try to make it as soon as possible for me

[@muhammadsaleemahmad9693]

Masha Allah nice sir g

[@sahanwajkhan1408]

Assalamoalykum I have a question How to calculate Gibb's free energy or Gibb's free energy change of any optimized structure?

[@WisdomCenter]

W.salam You can do a frequency calculation and it gives you the Gibb's free energy in the log file. Optimization does not calculate this.

[@sahanwajkhan1408]

Temperature = 298.15 Kelvin Pressure = 1 atm Frequencies scaled by = 1 Electronic Energy (EE) = -1289.7479 Hartree Zero-point Energy Correction = 0.284369 Hartree Thermal Correction to Energy = 0.306359 Hartree Thermal Correction to Enthalpy = 0.307303 Hartree Thermal Correction to Free Energy = 0.232857 Hartree EE + Zero-point Energy = -1289.4635 Hartree EE + Thermal Energy Correction = -1289.4415 Hartree EE + Thermal Enthalpy Correction = -1289.4406 Hartree EE + Thermal Free Energy Correction = -1289.515 Hartree E (Thermal) = 192.243 kcal/mol Heat Capacity (Cv) = 85.896 cal/mol-kelvin Entropy (S) = 156.684 cal/mol-kelvin

[@sunildhonnar1017]

Nice, informative lecture

[@WisdomCenter]

Thanks for liking

[@nisharaghav4780]

Hello sir... Bio background student ko computational me kya topic thik rhega?? Guide physical chemistry se h ..

[@WisdomCenter]

It really depends on both the guide and the student.

[@abdelmounaimsafer1540]

THANK YOU SIR, ALLAH Y JAZIK

[@WisdomCenter]

Welcome

[@sahanwajkhan1408]

when run the TS job, my job is completed after 129 cycle, but I am not finding out the energy profile diagram of TS. how finding out it

[@WisdomCenter]

You need to make the energy profile yourself. Gaussian does not provide it .

[@gayathriparthasarathy9646]

In the reaction profile diagram,Energy value is plotted in y-axis,what to be taken in x axis

[@WisdomCenter]

Reaction Coordinate

[@gayathriparthasarathy9646]

Sir ,reaction coordinate means?In the energy profile chart,which value represent reaction coordinate? Can you pl reply.this will help in my research work

[@WisdomCenter]

Reaction coordinate means the way reaction proceeds

[@algerien9703]

How can you know that the optimum distance is 4.5 A

[@WisdomCenter]

By chemical intuition

[@PKBZainabparween]

Aslamalaikum sir , Can you please tell me how did you make the CH3Br Cl- which has been used in lect 12 for finding transition state when I tried doing the same I am getting Error 2070 . Kindly help me out . Jazakallah hu khair!

[@WisdomCenter]

W.salam You have to make CH3Br and then add Cl as an atom. You can drag it to an optimum distance and then put a -1 charge during the calculation setup step.

[@MAJIDALI-pp3xv]

Sir thank you. How is possible to know bond length value between c-cl and c-Br. You have done with 2.1 and 2.2 respectively. Please give me idea if i do different reaction how is possible to set according to true hond length. Please guide and provide your email. Thank you sir

[@WisdomCenter]

Email is given in the description of all the new videos. For bond length it is arbitrary and intuitive. So you have to guess it. Better to keep more than the H-bonding distance

[@JawairiaFatimaJawairiaFatima]

Asslamoalikum Sir. plz tell me how to solve the error in energy corrector?

[@WisdomCenter]

W.salam I cannot understand error. Please post full error in the same wording it appeared in the log file. You may also Google the errors

[@JawairiaFatimaJawairiaFatima]

@@WisdomCenter I solved my error thanku.

[@muralidharpandey6074]

Please provide the video for QM/MM calculation and MD simulations

[@WisdomCenter]

I will when I learn those

[@gayathriparthasarathy9646]

sir,how to carry out dehydration of organic molecules with Gaussian?

[@WisdomCenter]

You have to design the reaction the way I taught in this video and study it.

[@poojakumawat9960]

Thanks sir

[@WisdomCenter]

Welcome

[@ahmedmalik9974]

A.O.A Sir Sir plaease make a video how we add reference in assigments. Sir all your leactures are very easy to understand.Thank you sir❣

[@WisdomCenter]

W.salam I have already made videos about adding references through Endnote. Please check that playlist.

[@ahmedmalik9974]

@@WisdomCenter Thank you sir.Sir pleaze ap facebook page k link correct dal dain.ya jo already ha ya wrong ha.I try it many times