WebMO Job Summary

153723: C13H20Si 72 steps trans, 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 -796.943771626 Hartree
Dipole Moment 0.1039 Debye
Server batch (156183)
CPU time 145314.2 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.2076981 0.04028447240
b 0.2963925 0.00988658961
c 0.2923024 0.00975015856

Partial Charges

Atom Symbol Charge
1 C -0.099698  
2 C -0.097338  
3 C -0.310574  
4 H 0.140056  
5 C -0.457084  
6 H 0.144333  
7 H 0.158370  
8 H 0.141399  
9 Si 0.687104  
10 C -0.676827  
11 H 0.164827  
12 H 0.163972  
13 H 0.160473  
14 C -0.660090  
15 H 0.162446  
16 H 0.157663  
17 H 0.168149  
18 C -0.037344  
19 C -0.178971  
20 C -0.121713  
21 C -0.134121  
22 C -0.119024  
23 C -0.184613  
24 H 0.125896  
25 H 0.127048  
26 H 0.129064  
27 H 0.127256  
28 H 0.124520  
29 C -0.485127  
30 H 0.151588  
31 H 0.152253  
32 H 0.149100  
33 H 0.114135  
34 H 0.112874  

Coordinate Scan

Coordinate Energy  
-175.00008 -796.9395  
-169.9999 -796.93913  
-164.99997 -796.93879  
-159.9999 -796.9385  
-154.99998 -796.93848  
-149.9999 -796.9384  
-144.99997 -796.93842  
-139.99996 -796.93841  
-134.9998 -796.9383  
-129.99995 -796.93835  
-124.9999 -796.9382  
-120.00004 -796.93813  
-115.00007 -796.93798  
-110.0000 -796.9378  
-105.00009 -796.93763  
-100.00007 -796.9374  
-95.00009 -796.93731  
-90.00004 -796.93721  
-85.00001 -796.9371  
-80.00000 -796.93698  
-74.99991 -796.9376  
-69.99998 -796.93806  
-65.00008 -796.93863  
-60.00002 -796.9392  
-54.99996 -796.93995  
-49.99983 -796.9406  
-44.99992 -796.94131  
-40.00000 -796.94193  
-35.00008 -796.9425  
-29.99998 -796.94300  
-25.00011 -796.9433  
-20.00006 -796.94368  
-15.00016 -796.94387  
-10.00012 -796.9439  
-5.00010 -796.94391  
-0.00013 -796.94377  
-0.00002 -796.9437  
4.99993 -796.94350  
9.99988 -796.9431  
14.99983 -796.94270  
19.99980 -796.94215  
24.99982 -796.9415  
29.99977 -796.94084  
34.99981 -796.9401  
39.99976 -796.93943  
44.99981 -796.93874  
49.99984 -796.9381  
54.99982 -796.93762  
59.99989 -796.9372  
65.00000 -796.93707  
70.00001 -796.93705  
75.00019 -796.9372  
80.00014 -796.93767  
85.00010 -796.9382  
90.00017 -796.93892  
95.00016 -796.93967  
100.00015 -796.9404  
105.00014 -796.94113  
110.00005 -796.9417  
114.99989 -796.94234  
119.99996 -796.94280  
124.99994 -796.9431  
129.99993 -796.94334  
134.99982 -796.9434  
139.99986 -796.94333  
144.99989 -796.94315  
149.99988 -796.9428  
154.99988 -796.94248  
159.99986 -796.9420  
164.99986 -796.94156  
169.99988 -796.94105  
174.99987 -796.9405  
179.9998 -796.94000  
Animation speed  
Loop