WebMO Job Summary

236387: C4H10 butane C2h, Coordinate Scan - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY
Method B3LYP
Stoichiometry C4H10
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -158.500004254 Hartree
Dipole Moment 0.0888 Debye
Server class (237337)
CPU time 12046.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 12.0420324 0.40167896419
b 5.1996915 0.17344303905
c 3.9858573 0.13295388839

Partial Charges

Atom Symbol Charge
1 C -0.427060  
2 C -0.096087  
3 C -0.095920  
4 C -0.427169  
5 H 0.113958  
6 H 0.111464  
7 H 0.111461  
8 H 0.113952  
9 H 0.111458  
10 H 0.111454  
11 H 0.093120  
12 H 0.093124  
13 H 0.093124  
14 H 0.093120  

Coordinate Scan

Coordinate Energy (au)  
0.000000 -158.500004  
3.599920 -158.500075  
7.199862 -158.500282  
10.799819 -158.500615  
14.400116 -158.501057  
17.999883 -158.501588  
21.600180 -158.502186  
25.199974 -158.502829  
28.800094 -158.503495  
32.400011 -158.504162  
35.999988 -158.50481  
39.599902 -158.505421  
43.199864 -158.505978  
46.799809 -158.506467  
50.399756 -158.506879  
53.999871 -158.507207  
57.599843 -158.507446  
61.199851 -158.507597  
64.799863 -158.507661  
68.399814 -158.507643  
71.999903 -158.507546  
75.599859 -158.507376  
79.199836 -158.507139  
82.799822 -158.506841  
86.399854 -158.506492  
89.999835 -158.506108  
93.599857 -158.505704  
97.199854 -158.5053  
100.799851 -158.504917  
104.399848 -158.504573  
107.999881 -158.504286  
111.599847 -158.504069  
115.199873 -158.503933  
118.799848 -158.503885  
122.399841 -158.50393  
125.999955 -158.504065  
129.600097 -158.504287  
133.200080 -158.504585  
136.800152 -158.50495  
140.400166 -158.505368  
144.000154 -158.505821  
147.600215 -158.506294  
151.200183 -158.506771  
154.800246 -158.507235  
158.400203 -158.507672  
162.000106 -158.508065  
165.600103 -158.508404  
169.199967 -158.508678  
172.800012 -158.50888  
176.399900 -158.509003  
-179.999902 -158.509044  
-176.400101 -158.509003  
-172.800174 -158.50888  
-169.200150 -158.508678  
-165.600172 -158.508404  
-162.000152 -158.508065  
-158.400172 -158.507672  
-154.800184 -158.507235  
-151.200141 -158.506771  
-147.600148 -158.506294  
-144.000148 -158.505821  
-140.400167 -158.505368  
-136.800176 -158.504951  
-133.200157 -158.504586  
-129.600153 -158.504287  
-126.000128 -158.504065  
-122.400118 -158.50393  
-118.800131 -158.503885  
-115.200147 -158.503933  
-111.600151 -158.504069  
-108.000043 -158.504286  
-104.400053 -158.504573  
-100.799839 -158.504917  
-97.199964 -158.5053  
-93.599835 -158.505704  
-89.999870 -158.506108  
-86.399795 -158.506492  
-82.799837 -158.506841  
-79.199862 -158.507139  
-75.599879 -158.507376  
-71.999857 -158.507546  
-68.399832 -158.507643  
-64.799881 -158.507661  
-61.199913 -158.507596  
-57.599964 -158.507446  
-54.000010 -158.507206  
-50.400075 -158.506879  
-46.800100 -158.506467  
-43.200140 -158.505978  
-39.600153 -158.505421  
-36.000176 -158.50481  
-32.400113 -158.504162  
-28.800150 -158.503495  
-25.200156 -158.502829  
-21.600174 -158.502186  
-18.000187 -158.501588  
-14.400198 -158.501057  
-10.800162 -158.500615  
-7.200188 -158.500282  
-3.600173 -158.500075  
-0.000096 -158.500004  
Animation speed  
Loop  

Quote

A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR.