<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Dear Attila,<div class=""><br class=""></div><div class="">well, for an atom all you have for the thermal correction to the internal energy are the contributions from translational and electronic degrees of freedom. The former is just 3RT/2 while for the electronic part you’ll need the spin-orbit energy levels of the Cl atom, which you wouldn’t get from a frequency calculation anyway.</div><div class=""><br class=""></div><div class="">best regards,</div><div class=""><br class=""></div><div class="">-Kirk</div><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">On Apr 8, 2016, at 2:08 AM, Attila Bende <<a href="mailto:attlbende@gmail.com" class="">attlbende@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><meta http-equiv="Content-Type" content="text/html; charset=utf-8" class=""><div dir="ltr" class=""><div class=""><div class=""><div class=""><div class=""><div class=""><div class="">Dear Molpro Users.<br class=""><br class=""></div>I would like to calculate the thermodynamic functions for a single Cl atom.<br class=""></div>Of course, it has no sense to calculate vibrational frequencies, but there might be a thermal contribution to Enthalpy and Gibbs Free energy.<br class=""></div>Unfortunately, if I call the frequency module I got error.<br class=""></div>Of course I could calculate these contributions independently as a simple particle.<br class=""><br class=""></div>All the best<br class=""></div>Attila <br clear="all" class=""><div class=""><div class=""><div class=""><div class=""><div class=""><div class=""><div class=""><div class=""><div class=""><br class="">-- <br class=""><div class="gmail_signature">Dr. Bende Attila (PhD)<br class="">Senior Researcher I<br class=""><br class="">***********************************************************************<br class="">National Institute of R&D of Isotopic and Molecular Technology<br class="">Str. Donath nr.65-103, C.P.700<br class="">Cluj-Napoca, R-400293, Romania<br class="">Phone:+40-264-584037, ext. 194, Fax: +40-264-420042<br class="">e-mail: <a href="mailto:bende@itim-cj.ro" target="_blank" class="">bende@itim-cj.ro</a>, <a href="mailto:attlbende@yahoo.co.uk" target="_blank" class="">attlbende@yahoo.co.uk</a><br class="">Web: <a href="https://urldefense.proofpoint.com/v2/url?u=http-3A__www.itim-2Dcj.ro_-7Ebende_index.html&d=CwMFaQ&c=C3yme8gMkxg_ihJNXS06ZyWk4EJm8LdrrvxQb-Je7sw&r=mqaXWsZ0ghQR-pXvPLjY_g&m=qR-vUh971GnhDXns4GBQGDoZhyLThDPVNmfkFDEVPU4&s=J5V7o4D0eiKMWZOvxqta2bDPvG-Qkh7835OY1wXOniY&e=" target="_blank" class="">http://www.itim-cj.ro/~bende/index.html</a><br class=""> <a href="https://urldefense.proofpoint.com/v2/url?u=http-3A__www.researcherid.com_rid_A-2D6539-2D2008&d=CwMFaQ&c=C3yme8gMkxg_ihJNXS06ZyWk4EJm8LdrrvxQb-Je7sw&r=mqaXWsZ0ghQR-pXvPLjY_g&m=qR-vUh971GnhDXns4GBQGDoZhyLThDPVNmfkFDEVPU4&s=3XYDjEjFHtQjAUWIB2QKBgFB39u2uEKi8vGW94bZcQY&e=" target="_blank" class="">http://www.researcherid.com/rid/A-6539-2008</a><br class="">***********************************************************************</div>
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