WebMO Job Summary

199470: C5H11Cl, Coordinate Scan - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY
Method B3LYP
Stoichiometry C5H11Cl
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -657.363066483 Hartree
Dipole Moment 2.5135 Debye
Server class (200533)
CPU time 8421.2 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.4498234 0.11507372210
b 1.9676218 0.06563279854
c 1.7739939 0.05917406701

Partial Charges

Atom Symbol Charge
1 C -0.449216  
2 C -0.264153  
3 C -0.019359  
4 C -0.430385  
5 H 0.149944  
6 H 0.167396  
7 H 0.164505  
8 H 0.150561  
9 H 0.156021  
10 H 0.146047  
11 H 0.146757  
12 H 0.175972  
13 C -0.437241  
14 H 0.166342  
15 H 0.149805  
16 H 0.163596  
17 Cl -0.136592  

Coordinate Scan

Coordinate Energy (au)  
-0.000135 -657.363066  
4.999894 -657.362937  
9.999900 -657.363164  
14.999784 -657.363711  
19.999796 -657.364513  
24.999830 -657.365487  
29.999839 -657.366548  
35.000005 -657.367609  
40.000130 -657.368592  
45.000179 -657.369435  
50.000142 -657.370097  
55.000207 -657.370557  
60.000168 -657.370815  
64.999866 -657.370872  
69.999878 -657.370729  
74.999785 -657.370374  
79.999837 -657.369798  
84.999801 -657.369011  
89.999804 -657.368046  
94.999758 -657.366972  
99.999756 -657.365869  
104.999765 -657.36483  
109.999772 -657.363945  
114.999795 -657.363301  
119.999842 -657.362968  
124.999763 -657.362989  
129.999919 -657.363364  
134.999771 -657.36405  
139.999831 -657.364979  
144.999832 -657.366065  
149.999998 -657.367221  
154.999803 -657.36836  
159.999887 -657.369405  
164.999821 -657.370286  
169.999823 -657.370949  
174.999784 -657.371358  
-179.9999 -657.371499  
-175.000186 -657.371381  
-170.000217 -657.371025  
-165.000200 -657.370459  
-160.000225 -657.369709  
-155.000274 -657.368807  
-150.000276 -657.367799  
-145.000215 -657.36675  
-140.000262 -657.365734  
-135.000198 -657.364825  
-130.000208 -657.364085  
-125.000209 -657.363569  
-120.000229 -657.36331  
-115.000231 -657.363327  
-110.000205 -657.363617  
-105.000142 -657.36416  
-100.000000 -657.364918  
-95.000126 -657.365836  
-89.999797 -657.366848  
-84.999760 -657.367882  
-79.999762 -657.368866  
-74.999780 -657.36974  
-69.999788 -657.370463  
-64.999794 -657.371008  
-59.999871 -657.37136  
-54.999813 -657.371497  
-49.999841 -657.371398  
-44.999794 -657.371052  
-39.999846 -657.370463  
-35.000193 -657.369653  
-30.000052 -657.368666  
-25.000267 -657.367562  
-20.000282 -657.366412  
-15.000263 -657.3653  
-10.000251 -657.364313  
-5.000255 -657.363542  
-0.000255 -657.363066  
Animation speed  
Loop  

Quote

TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT