WebMO Job Summary

2095: C6H10_JM, IRC Calculation - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N HF/6-31G(d) IRC=(MaxPoints=40, MaxCycle=40, Step=5, CalcFC) Geom=Co
Stoichiometry C6H10
Symmetry C1
Basis 6-31G(d)
RHF Energy -233.008506904 Hartree
Dipole Moment 0.1677 Debye
Server pauling.cs.moravian.edu (4793)
CPU time 795.9 sec

Geometry Sequence Energies

Step Energy  
-40 -233.008506904  
-39 -233.008257549  
-38 -233.007933772  
-37 -233.007455428  
-36 -233.006710987  
-35 -233.005624466  
-34 -233.004165026  
-33 -233.002328500  
-32 -233.000125063  
-31 -232.997572707  
-30 -232.994693645  
-29 -232.991512194  
-28 -232.988053589  
-27 -232.984343142  
-26 -232.980405791  
-25 -232.976265821  
-24 -232.971946713  
-23 -232.967471087  
-22 -232.962860715  
-21 -232.958136605  
-20 -232.953319132  
-19 -232.948428249  
-18 -232.943483761  
-17 -232.938505685  
-16 -232.933514707  
-15 -232.928532737  
-14 -232.923583581  
-13 -232.918693700  
-12 -232.913893045  
-11 -232.909215919  
-10 -232.904701756  
-9 -232.900395678  
-8 -232.896348599  
-7 -232.892616573  
-6 -232.889258987  
-5 -232.886335254  
-4 -232.883899809  
-3 -232.881995732  
-2 -232.880648108  
-1 -232.879859225  
0 -232.879605562  
1 -232.879841614  
2 -232.880504652  
3 -232.881524252  
4 -232.882827392  
5 -232.884346112  
6 -232.886020612  
7 -232.887800982  
8 -232.889647234  
9 -232.891528369  
10 -232.893420947  
11 -232.895307565  
12 -232.897175448  
13 -232.899015271  
14 -232.900820247  
15 -232.902585433  
16 -232.904307242  
17 -232.905983091  
18 -232.907611148  
19 -232.909190170  
20 -232.910719370  
21 -232.912198332  
22 -232.913626947  
23 -232.915005354  
24 -232.916333908  
25 -232.917613143  
26 -232.918843749  
27 -232.920026545  
28 -232.921162466  
29 -232.922252541  
30 -232.923297883  
31 -232.924299673  
32 -232.925259151  
33 -232.926177601  
34 -232.927056347  
35 -232.927896735  
36 -232.928700131  
37 -232.929467909  
38 -232.930201445  
39 -232.930902105  
40 -232.931571245  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.7338384 0.15790385227
b 4.5908073 0.15313284833
c 2.6738694 0.08919068271

Partial Charges

Atom Symbol Charge
1 C -0.354732  
2 C -0.181185  
3 C -0.181189  
4 C -0.354736  
5 H 0.168091  
6 H 0.170860  
7 H 0.183171  
8 H 0.183171  
9 H 0.170859  
10 H 0.168091  
11 C -0.311639  
12 C -0.311646  
13 H 0.164987  
14 H 0.160455  
15 H 0.164988  
16 H 0.160455