WebMO Job Summary

153676: C13H20Si 72 steps cis, Coordinate Scan - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity
Stoichiometry C13H20Si
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -796.941677188 Hartree
Dipole Moment 0.2099 Debye
Server batch (156136)
CPU time 120669.1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.0465961 0.03491068811
b 0.3336301 0.01112870224
c 0.3149324 0.01050501411

Partial Charges

Atom Symbol Charge
1 C -0.107499  
2 C -0.104449  
3 C -0.312538  
4 H 0.140245  
5 C -0.456725  
6 H 0.144917  
7 H 0.158106  
8 H 0.141840  
9 Si 0.689983  
10 C -0.676713  
11 H 0.164761  
12 H 0.164727  
13 H 0.160816  
14 C -0.660039  
15 H 0.162596  
16 H 0.157640  
17 H 0.168861  
18 C -0.036901  
19 C -0.179286  
20 C -0.121649  
21 C -0.134253  
22 C -0.118727  
23 C -0.185212  
24 H 0.126223  
25 H 0.127167  
26 H 0.129167  
27 H 0.127319  
28 H 0.124108  
29 C -0.486596  
30 H 0.153014  
31 H 0.154380  
32 H 0.151192  
33 H 0.117546  
34 H 0.115979  

Coordinate Scan

Coordinate Energy  
-175.00013 -796.9341  
-170.0001 -796.93335  
-165.00011 -796.93256  
-160.0001 -796.9318  
-155.00014 -796.93118  
-150.0001 -796.9307  
-145.00007 -796.93031  
-140.00010 -796.92998  
-135.0000 -796.9296  
-129.99999 -796.92928  
-125.0000 -796.9289  
-120.00006 -796.92852  
-115.00011 -796.92813  
-110.0001 -796.9277  
-105.00012 -796.92740  
-100.00007 -796.9271  
-95.00004 -796.92701  
-89.99993 -796.92720  
-84.99985 -796.9276  
-79.99977 -796.92849  
-74.99983 -796.9298  
-69.99982 -796.93132  
-64.99982 -796.93286  
-59.99973 -796.9344  
-54.99983 -796.93592  
-49.99977 -796.9372  
-45.00014 -796.93849  
-40.00000 -796.93951  
-34.99990 -796.9403  
-30.00003 -796.94097  
-24.99994 -796.9414  
-20.00009 -796.94173  
-15.00004 -796.94189  
-10.00006 -796.9419  
-5.00009 -796.94185  
-0.00013 -796.94168  
-0.00006 -796.9416  
4.99991 -796.94139  
9.99991 -796.9410  
14.99986 -796.94064  
19.99986 -796.94015  
24.99981 -796.9396  
29.99984 -796.93905  
34.99986 -796.9384  
39.99981 -796.93788  
44.99983 -796.93723  
49.99983 -796.9365  
54.99982 -796.93580  
59.99985 -796.9350  
64.99993 -796.93419  
69.99998 -796.93340  
74.99997 -796.9326  
79.99999 -796.93210  
84.99994 -796.9317  
90.00015 -796.93161  
95.00005 -796.93201  
100.00014 -796.9325  
105.00020 -796.93318  
110.00014 -796.9338  
115.00009 -796.93438  
120.00012 -796.93491  
125.00005 -796.9353  
129.99999 -796.93576  
135.00000 -796.9360  
140.00002 -796.93630  
145.00000 -796.93645  
149.99999 -796.9365  
154.99995 -796.93650  
159.99991 -796.9364  
164.99991 -796.93627  
169.99984 -796.93593  
174.99986 -796.9354  
179.9998 -796.93485  
Animation speed  
Loop  

Quote

... IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN