From chemistry-request {*at*} server.ccl.net Fri Feb 18 21:37:29 2000 Received: from panic.csc.cuhk.edu.hk (root -A_T- panic.csc.cuhk.edu.hk [137.189.6.35]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id VAA15049 for ; Fri, 18 Feb 2000 21:37:28 -0500 Received: from iris.chem.cuhk.edu.hk ([137.189.38.98]) by panic.csc.cuhk.edu.hk (8.9.3/8.9.3) with ESMTP id JAA26205; Sat, 19 Feb 2000 09:31:33 +0800 (HKT) Message-ID: <38AAC5D0.3DF47C8B-!at!-iris.chem.cuhk.edu.hk> Date: Wed, 16 Feb 2000 23:44:17 +0800 From: Wing Lok Abe Kurtz Chiu Reply-To: kurtz #at# iris.chem.cuhk.edu.hk X-Mailer: Mozilla 4.7 [en] (Win98; I) X-Accept-Language: en,pdf MIME-Version: 1.0 To: chemistry ^at^ ccl.net, Renxiao Wang Subject: Re: CCL:Gaussian free energy? References: Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Hi, You also can find the "entropy" in the next few lines. In fact, when you perform a frequency calculation, g98 will give you both vibrational enthlpy and entropy. You may refer to the book "Exploring Chemistry With Electronic Structure Methods, 2nd Edition, James B. Foresman, Æleen Frisch" to get more details. Please be mentioned both enthlpy and entropy should be scaled. You may find some ref. in this books. Hope it can help. Cheers, Kurtz Renxiao Wang wrote: > Hi, CCLers! > > You know if you perform a frequency calculation with Gaussian, it will > give you an "electronic and thermal free energy" in the log file. So my > question is: what is this "free energy"? Or my question could also be > described as: how does Guassian calculate the entropy? > > I hope some experts here know the answer. And please also explain to me to > what problems I can apply this "free energy". Thanks a lot and I will put > back the summary. > > ------------------------------------------------------------------------ > | Dr. Renxiao Wang | > ------------------------------------------------------------------------ > | Department of Chemistry and Biochemistry | 3281 Sawtelle Blvd. #104 | > | University of California Los Angeles | Los Angeles, CA90066 | > | Los Angeles, CA 90024 | U.S.A | > | Phone: 310-8250269 (Lab) | Phone: 310-3904638 (Home) | > ------------------------------------------------------------------------ > | E-mail: renxiao /at\chem.ucla.edu | > | WWW: http://zimbu.chem.ucla.edu/~arthur/ | > ------------------------------------------------------------------------ > > -= This is automatically added to each message by mailing script =- > CHEMISTRY&$at$&ccl.net -- To Everybody | CHEMISTRY-REQUEST&$at$&ccl.net -- To Admins > MAILSERV # - at - # ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH /at\ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl&$at$&ccl.net