WebMO Job Summary

246737: s-cis trans trans C16H14 diphenyl butadiene, Coordinate Scan - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity
Stoichiometry C16H14
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -618.111010356 Hartree
Dipole Moment 0.0120 Debye
Server batch (250536)
CPU time 76363 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.3558096 0.07858134977
b 0.1526292 0.00509116210
c 0.1433423 0.00478138446

Partial Charges

Atom Symbol Charge
1 C -0.129104  
2 C -0.196869  
3 C 0.180219  
4 C -0.180449  
5 C -0.130213  
6 C -0.129610  
7 H 0.130009  
8 H 0.130336  
9 H 0.129336  
10 C -0.176470  
11 C -0.137161  
12 C -0.137161  
13 C -0.176359  
14 C 0.180255  
15 C -0.180536  
16 C -0.130162  
17 C -0.129603  
18 C -0.129119  
19 C -0.196876  
20 H 0.127435  
21 H 0.130455  
22 H 0.130031  
23 H 0.130322  
24 H 0.129340  
25 H 0.127078  
26 H 0.124925  
27 H 0.124955  
28 H 0.127120  
29 H 0.127434  
30 H 0.130443  

Coordinate Scan

Coordinate Energy  
-176.399988 -618.117329  
-172.799972 -618.117165  
-169.199948 -618.116894  
-165.599961 -618.116516  
-161.999947 -618.116036  
-158.399939 -618.115457  
-154.800061 -618.114784  
-151.200067 -618.114023  
-147.600081 -618.113181  
-144.000077 -618.112264  
-140.400093 -618.111280  
-136.800090 -618.110240  
-133.199916 -618.109155  
-129.599926 -618.108041  
-126.000052 -618.106917  
-122.400089 -618.105811  
-118.800063 -618.104755  
-115.200085 -618.103792  
-111.600069 -618.102960  
-108.000021 -618.102288  
-104.399988 -618.101801  
-100.800020 -618.101516  
-97.199985 -618.101438  
-93.599942 -618.101563  
-89.999918 -618.101870  
-86.399910 -618.102324  
-82.799927 -618.102889  
-79.199932 -618.103533  
-75.599941 -618.104232  
-71.999928 -618.104965  
-68.399934 -618.105711  
-64.799942 -618.106454  
-61.200022 -618.107178  
-57.600031 -618.107869  
-53.999944 -618.108515  
-50.400055 -618.109106  
-46.800061 -618.109634  
-43.200056 -618.110091  
-39.599988 -618.110472  
-36.000080 -618.110774  
-32.400064 -618.110999  
-28.800050 -618.111150  
-25.200039 -618.111234  
-21.600046 -618.111263  
-18.000037 -618.111247  
-14.400012 -618.111197  
-10.799997 -618.111128  
-7.199998 -618.111060  
-3.600005 -618.111021  
0.000000 -618.111010  
0.000016 -618.111010  
3.600008 -618.111021  
7.200017 -618.111060  
10.799996 -618.111128  
14.399994 -618.111197  
17.999990 -618.111247  
21.600061 -618.111263  
25.200105 -618.111234  
28.800045 -618.111149  
32.400036 -618.110999  
36.000038 -618.110774  
39.600054 -618.110472  
43.200058 -618.110091  
46.800075 -618.109634  
50.399956 -618.109106  
54.000051 -618.108514  
57.600061 -618.107869  
61.200081 -618.107178  
64.800054 -618.106454  
68.400084 -618.105711  
72.000053 -618.104964  
75.600113 -618.104232  
79.200076 -618.103533  
82.799894 -618.102889  
86.399915 -618.102324  
89.999938 -618.101870  
93.599983 -618.101563  
97.199998 -618.101438  
100.800022 -618.101516  
104.400033 -618.101802  
108.000074 -618.102289  
111.599974 -618.102960  
115.200072 -618.103792  
118.800052 -618.104755  
122.400074 -618.105811  
126.000064 -618.106917  
129.600025 -618.108041  
133.200062 -618.109155  
136.800002 -618.110240  
140.399987 -618.111280  
143.999995 -618.112264  
147.600094 -618.113181  
151.199963 -618.114023  
154.800066 -618.114784  
158.399971 -618.115457  
161.999972 -618.116036  
165.600021 -618.116516  
169.200017 -618.116894  
172.799971 -618.117165  
176.399930 -618.117329  
179.999971 -618.117384  
Animation speed  
Loop  

Quote

ADVERTISING-- HE WHO HAS SOMETHING TO SELL AND GOES AND WHISPERS IN A WELL, IS NOT SO APT TO GET THE DOLLARS AS HE WHO CLIMBS A TREE AND HOLLERS. -- FROM THE BACK OF A SUGAR PACKET