WebMO Job Summary

113981: C4H10 n-butane, Coordinate Scan - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity
Stoichiometry C4H10
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -158.448974827 Hartree
Dipole Moment 0.0715 Debye
Server batch (116085)
CPU time 3870.3 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 11.9770669 0.39951194836
b 5.1948978 0.17328313843
c 3.9782435 0.13269991936

Partial Charges

Atom Symbol Charge
1 C -0.440023  
2 C -0.253356  
3 C -0.253255  
4 C -0.439946  
5 H 0.139585  
6 H 0.143312  
7 H 0.143323  
8 H 0.133527  
9 H 0.133527  
10 H 0.133544  
11 H 0.133542  
12 H 0.139602  
13 H 0.143307  
14 H 0.143310  

Coordinate Scan

Coordinate Energy  
-176.40012 -158.45801  
-172.8001 -158.4578  
-169.20013 -158.45766  
-165.60014 -158.45737  
-162.0002 -158.4570  
-158.40024 -158.45661  
-154.8001 -158.4561  
-151.20015 -158.45568  
-147.60014 -158.45519  
-144.0001 -158.4547  
-140.40018 -158.45424  
-136.8001 -158.4538  
-133.20017 -158.45342  
-129.60015 -158.45311  
-126.0001 -158.4528  
-122.40017 -158.45274  
-118.8001 -158.4527  
-115.20013 -158.45275  
-111.60007 -158.45289  
-108.0001 -158.4531  
-104.39989 -158.45342  
-100.80000 -158.4537  
-97.19987 -158.45417  
-93.59986 -158.45460  
-89.99987 -158.4550  
-86.39987 -158.45544  
-82.79987 -158.4558  
-79.19987 -158.45614  
-75.59987 -158.45639  
-71.99986 -158.4565  
-68.39987 -158.45669  
-64.79987 -158.4567  
-61.19991 -158.45666  
-57.59998 -158.45651  
-54.00004 -158.4562  
-50.40009 -158.45594  
-46.80016 -158.4555  
-43.20017 -158.45503  
-39.60013 -158.45446  
-36.00018 -158.4538  
-32.40014 -158.45320  
-28.80013 -158.4525  
-25.20015 -158.45186  
-21.60016 -158.45122  
-18.00018 -158.4506  
-14.40017 -158.45007  
-10.80015 -158.4496  
-7.20017 -158.44927  
-3.60019 -158.44905  
-0.00014 -158.44897  
0.00000 -158.4489  
3.59994 -158.44905  
7.19985 -158.4492  
10.79982 -158.44962  
14.40007 -158.45007  
17.99996 -158.4506  
21.60016 -158.45122  
25.20005 -158.4518  
28.80014 -158.45253  
32.40002 -158.45320  
36.00003 -158.4538  
39.59999 -158.45446  
43.19989 -158.4550  
46.79994 -158.45553  
50.39987 -158.45594  
53.99988 -158.4562  
57.59986 -158.45651  
61.19986 -158.4566  
64.79984 -158.45671  
68.39983 -158.45669  
71.99987 -158.4565  
75.59983 -158.45639  
79.19983 -158.4561  
82.79983 -158.45581  
86.39985 -158.45544  
89.99985 -158.4550  
93.59980 -158.45460  
97.19982 -158.4541  
100.79983 -158.45377  
104.39986 -158.45342  
107.99983 -158.4531  
111.59982 -158.45289  
115.19988 -158.4527  
118.79986 -158.45270  
122.39995 -158.45274  
126.00020 -158.4528  
129.60012 -158.45311  
133.20017 -158.4534  
136.80019 -158.45381  
140.40014 -158.45424  
144.00017 -158.4547  
147.60018 -158.45519  
151.20018 -158.4556  
154.80015 -158.45616  
158.40018 -158.45661  
162.00015 -158.4570  
165.60017 -158.45737  
169.20004 -158.4576  
172.80004 -158.45787  
176.39998 -158.45801  
179.9999 -158.4580  
Animation speed  
Loop  

Quote

WISDOM IS KNOWING WHAT TO DO, SKILL IS KNOWING HOW TO DO IT, AND VIRTUE IS NOT DOING IT.