From owner-chemistry@ccl.net Tue Sep 8 07:50:01 2015 From: "Sara Tortorella sara::chemiome.chm.unipg.it" To: CCL Subject: CCL:G: Electronic potential g09 output Message-Id: <-51672-150908063303-20745-UEV7XlG0nNEERBhDeWTEiQ[A]server.ccl.net> X-Original-From: "Sara Tortorella" Date: Tue, 8 Sep 2015 06:33:02 -0400 Sent to CCL by: "Sara Tortorella" [sara{}chemiome.chm.unipg.it] Hi everyone, I'm new to this forum (...and also to computational chemistry!), so I'm wondering if you could help me in clarifying the electrostatic properties section of gaussian 09 output. In particular, I'm performing B3LYP/6-31g* Pop=MK or Pop=CHelpG in order to obtain an estimation of atomic charges. Below you can see the output I get. The question is: how is the electric potential reported below the charges (from '1 Atom -14.652466' to the end) exactly calculated? It is the same I could get with the cubegen potential utility (but in different units)? Is it the potential the MK or CHelpG charges are trying to fit? Any references will be appreciated! Fitting point charges to electrostatic potential Charges from ESP fit, RMS= 0.00190 RRMS= 0.07922: Charge= 0.00000 Dipole= 3.5674 -6.6676 -2.0973 Tot= 7.8474 1 1 C -0.041036 2 C 0.100413 3 N 0.080397 4 C 0.104730 5 N -0.419796 6 C -0.228373 7 S -0.123685 8 C 0.369090 9 N -0.595642 10 C 0.472394 11 N -0.666989 12 C 0.639533 13 N -0.603091 14 H 0.419839 15 C 0.259744 16 N -0.485481 17 C 0.047084 18 N 0.863622 19 O -0.420014 20 O -0.442699 21 H 0.137993 22 H 0.113894 23 H 0.117979 24 H 0.094647 25 H 0.076982 26 H 0.128461 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -14.652466 2 Atom -14.647722 3 Atom -18.250028 4 Atom -14.649824 5 Atom -18.341442 6 Atom -14.659441 7 Atom -59.145459 8 Atom -14.643023 9 Atom -18.341917 10 Atom -14.653606 11 Atom -18.337872 12 Atom -14.633363 13 Atom -18.255162 14 Atom -0.954134 15 Atom -14.632556 16 Atom -18.337428 17 Atom -14.679161 18 Atom -18.117945 19 Atom -22.308685 20 Atom -22.308127 21 Atom -1.047777 22 Atom -1.070324 23 Atom -1.061627 24 Atom -1.067950 25 Atom -1.092820 26 Atom -1.041033 ----------------------------------------------------------------- Thank you in advance for your precious help! Sara sara],[chemiome.chm.unipg.it