From owner-chemistry@ccl.net Sat Mar 24 04:23:00 2007 From: "Taye Beyene Demissie sene3095.|.yahoo.com" To: CCL Subject: CCL: Entopy? Message-Id: <-33895-070324041810-32575-IFAO5BljFp7OwT1NiWRXNA|server.ccl.net> X-Original-From: "Taye Beyene Demissie" Date: Sat, 24 Mar 2007 04:18:06 -0400 Sent to CCL by: "Taye Beyene Demissie" [sene3095:_:yahoo.com] Dear subscribers,Hi first? I calcualted the entropy of compounds, and extracted their results(change in S = -2.513, -3.678, -4.455, 0.564J/mol K). Which compound is going to be stable at the given temperature? The results are some what out of the fact I know. That is why I am asking. Thank you very much. Taye. From owner-chemistry@ccl.net Sat Mar 24 06:33:01 2007 From: "gerard boureau geb _ ccr.jussieu.fr" To: CCL Subject: CCL: Entopy? Message-Id: <-33896-070324062327-1803-oab1k5oxj7QLCPJxQvmK3A|,|server.ccl.net> X-Original-From: gerard boureau Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sat, 24 Mar 2007 10:27:47 +0100 MIME-Version: 1.0 Sent to CCL by: gerard boureau [geb,+,ccr.jussieu.fr] Taye Beyene Demissie sene3095.!=!.yahoo.com a écrit : > Sent to CCL by: "Taye Beyene Demissie" [sene3095:_:yahoo.com] > Dear subscribers,Hi first? > I calcualted the entropy of compounds, and extracted their results(change in S = -2.513, -3.678, -4.455, 0.564J/mol K). Which compound is going to be stable at the given temperature? The results are some what out of the fact I know. That is why I am asking. > Thank you very much. > Taye.> > > > > > I am not sure to understand your question. I would say that the key quantity is not S but F=E-TS or G=H-TS depending if you are working at constant volume or constant pressure. The influence of S increases as T increases, which explains why liquid water is more stable than ice at high temperature. yours gb -- gerard boureau Laboratoire de chimie physique (UPMC-Paris 6) 11, rue Pierre et Marie Curie 75231 Paris cedex 5 e-mail geb!=!ccr.jussieu.fr http://www.ccr.jussieu.fr/lcpmr/simulation.html tel 01 44 27 66 26 fax 01 44 27 62 26 From owner-chemistry@ccl.net Sat Mar 24 09:53:00 2007 From: "Dan MAFTEI dan.maftei _ chem.uaic.ro" To: CCL Subject: CCL: Entopy? Message-Id: <-33897-070324064448-8365-juQlEycSiwVxMFsImzly9A(_)server.ccl.net> X-Original-From: "Dan MAFTEI" Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-2 Date: Sat, 24 Mar 2007 12:44:21 +0200 (EET) MIME-Version: 1.0 Sent to CCL by: "Dan MAFTEI" [dan.maftei%a%chem.uaic.ro] Isn't Delta G = delta H - T delta S the stability criteria? At the same deltaH and same temperature, the most stable compound should be the one with the maximum entropy (0.564 J/mol K), because it minimizes the Gibbs free energy. > > Sent to CCL by: "Taye Beyene Demissie" [sene3095:_:yahoo.com] > Dear subscribers,Hi first? > I calcualted the entropy of compounds, and extracted their results(change > in S = -2.513, -3.678, -4.455, 0.564J/mol K). Which compound is going to > be stable at the given temperature? The results are some what out of the > fact I know. That is why I am asking. > Thank you very much. > Taye.> > > > From owner-chemistry@ccl.net Sat Mar 24 11:21:00 2007 From: "Joaquin Barroso Flores joaco_barroso-x-yahoo.com" To: CCL Subject: CCL:G: Gaussian: Output overlap matrix Message-Id: <-33898-070324024438-25882-hH5AkmdZw1b344wN/CpgZQ[a]server.ccl.net> X-Original-From: Joaquin Barroso Flores Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-999429209-1174718666=:21716" Date: Sat, 24 Mar 2007 01:44:26 -0500 (CDT) MIME-Version: 1.0 Sent to CCL by: Joaquin Barroso Flores [joaco_barroso!^!yahoo.com] --0-999429209-1174718666=:21716 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Hi Joe, This is just from the top of my head, so im not really sure it works so try it as a test and let me know wether it worked or not. IOP(6/35=100) computes atomic overlap matrices but im not sure it prints them out. Try maybe with the #P printing level Good luck "Joe Kwiatkowski jk905]![imperial.ac.uk" escribió: Sent to CCL by: Joe Kwiatkowski [jk905++imperial.ac.uk] Dear CCL's Does anybody know how to convince Gaussian to spit out the overlap matrix (in the atomic orbital basis set)? Many thanks, Joe Kwiatkowski Imperial College Londonhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt********************************************************** Dr. Joaquin Barroso-Flores Centro de Investigación en Polímeros COMEX Marcos Achar Lobatón 2 Tepexpan, Mpo. de Acolman Mexico Correos alternos: joaquin.barroso[*]gmail.com jbarroso[*]cip.org jbarrosof[*]comex.com.mx ********************************************************** --------------------------------- Do You Yahoo!? La mejor conexión a Internet y 2GB extra a tu correo por $100 al mes. http://net.yahoo.com.mx --0-999429209-1174718666=:21716 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit
Hi Joe,

This is just from the top of my head, so im not really sure it works so try it as a test and let me know wether it worked or not. IOP(6/35=100) computes atomic overlap matrices but im not sure it prints them out. Try maybe with the #P printing level
 
Good luck


"Joe Kwiatkowski jk905]![imperial.ac.uk" <owner-chemistry[*]ccl.net> escribió:

Sent to CCL by: Joe Kwiatkowski [jk905++imperial.ac.uk]
Dear CCL's

Does anybody know how to convince Gaussian to spit out the overlap
matrix (in the atomic orbital basis set)?

Many thanks,

Joe Kwiatkowski
Imperial College London


http://www.ccl.net/cgi-bin/ccl/send_ccl_message
http://www.ccl.net/cgi-bin/ccl/send_ccl_message
http://www.ccl.net/chemistry/sub_unsub.shtml
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**********************************************************
Dr. Joaquin Barroso-Flores

Centro de Investigación en Polímeros
COMEX
Marcos Achar Lobatón 2
Tepexpan, Mpo. de Acolman
Mexico

Correos alternos: joaquin.barroso[*]gmail.com
jbarroso[*]cip.org
jbarrosof[*]comex.com.mx

**********************************************************

Do You Yahoo!? La mejor conexión a Internet y 2GB extra a tu correo por $100 al mes. http://net.yahoo.com.mx --0-999429209-1174718666=:21716-- From owner-chemistry@ccl.net Sat Mar 24 14:08:01 2007 From: "Qian Wang xie.wang,gmail.com" To: CCL Subject: CCL:G: Gaussian: Output overlap matrix Message-Id: <-33899-070324140139-12731-TTiPM4NR9qKrZ8jp9r8+rA-$-server.ccl.net> X-Original-From: "Qian Wang" Content-Type: multipart/alternative; boundary="----=_Part_250713_27318509.1174753226330" Date: Sat, 24 Mar 2007 12:20:26 -0400 MIME-Version: 1.0 Sent to CCL by: "Qian Wang" [xie.wang a gmail.com] ------=_Part_250713_27318509.1174753226330 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: quoted-printable Content-Disposition: inline Hi Joe, I think you can save the .rwf file and then dump out the relative atomic orbital overlap matrix (use 'rwfdump'). 514 is the RWF number for overlap matrix. So you type 'rwfdump [your .rwf file] [output file] 514R'. 'ghelp rwfdump' will explain how to use rwfdump. Q * "Joe Kwiatkowski jk905]![imperial.ac.uk" *escrib= i=F3: > > Sent to CCL by: Joe Kwiatkowski [jk905++imperial.ac.uk] > Dear CCL's > > Does anybody know how to convince Gaussian to spit out the overlap > matrix (in the atomic orbital basis set)? > > Many thanks, > > Joe Kwiatkowski > Imperial College London> > http://www.ccl.net/chemistry! /sub_unsub.shtml> > > > > > > > > ********************************************************** > Dr. Joaquin Barroso-Flores > > Centro de Investigaci=F3n en Pol=EDmeros > COMEX > Marcos Achar Lobat=F3n 2 > Tepexpan, Mpo. de Acolman > Mexico > > Correos alternos: joaquin.barroso^-^gmail.com > jbarroso^-^cip.org > jbarrosof^-^comex.com.mx > > ********************************************************** > > ------------------------------ > Do You Yahoo!? La mejor conexi=F3n a Internet y *2GB* extra a tu correo p= or > $100 al mes. http://net.yahoo.com.mx > > ------=_Part_250713_27318509.1174753226330 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline Hi Joe,

I think you can save the .rwf file and then dump out the rel= ative atomic orbital overlap matrix (use 'rwfdump'). 514 is the RWF= number for overlap matrix.  So you type 'rwfdump [your .rwf file]= [output file] 514R'.

'ghelp rwfdump' will explain how to use rwfdump.

Q

"Joe Kwiatkowski jk905]![ imperial.ac.uk" <owner-chemistry^-^ccl.net> escribi= =F3:
Sent to CCL by: Joe Kwiatkowski [jk905++imperial.ac.uk]
Dear CCL's
Does anybody know how to convince Gaussian to spit out the overlap matrix (in the atomic orbital basis set)?

Many thanks,

Joe Kwiatkowski
Imperial College London




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http://www.ccl.net/chemistry! /sub_unsub.shtml




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**********************************************************
= Dr. Joaquin Barroso-Flores

Centro de I= nvestigaci=F3n en Pol=EDmeros
COMEX
Marc= os Achar Lobat=F3n 2
Tepexpan, Mpo. de Acolman
Mexico

Correos alternos: joaquin.ba= rroso^-^gmail.com
jbarroso^-^cip.org
= jbarrosof^-^comex.com.mx

***************************************= *******************

=20 =09=09

=20 Do You Yahoo!?=20 La mejor conexi=F3n a Internet y 2GB extra a tu correo por $100 al m= es. http://net.yahoo.com.mx=20


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