CCL:G: Electronic potential g09 output
- From: "Sara Tortorella"
<sara[#]chemiome.chm.unipg.it>
- Subject: CCL:G: Electronic potential g09 output
- 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