WebMO Job Summary

241371: C5H12 isopentane, 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 C5H12
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -197.825460501 Hartree
Dipole Moment 0.1458 Debye
Server class (242274)
CPU time 41437 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.8481392 0.22842933560
b 3.4906115 0.11643426667
c 2.6627611 0.08882014971

Partial Charges

Atom Symbol Charge
1 C -0.529230  
2 C 0.383155  
3 C -0.241255  
4 C -0.408987  
5 H 0.114858  
6 H 0.111146  
7 H 0.111084  
8 H 0.113792  
9 H 0.110869  
10 H 0.113056  
11 H 0.094543  
12 H 0.095403  
13 C -0.464930  
14 H 0.109192  
15 H 0.113737  
16 H 0.116063  
17 H 0.057503  

Coordinate Scan

Coordinate Energy (au)  
-0.000063 -197.82546  
4.000148 -197.825684  
8.000190 -197.826072  
12.000138 -197.826599  
16.000167 -197.827237  
20.000165 -197.827956  
24.000161 -197.828721  
28.000146 -197.829502  
32.000160 -197.83027  
36.000096 -197.830997  
40.000027 -197.831662  
44.000105 -197.832243  
47.999880 -197.832726  
51.999921 -197.833103  
55.999945 -197.833369  
59.999911 -197.833524  
63.999887 -197.833572  
67.999897 -197.833521  
71.999835 -197.833377  
75.999823 -197.833143  
79.999818 -197.832824  
83.999822 -197.83243  
87.999858 -197.831977  
91.999829 -197.83149  
95.999839 -197.830997  
99.999827 -197.830531  
104.000017 -197.830122  
108.000182 -197.829796  
112.000199 -197.829573  
116.000215 -197.829466  
120.000187 -197.829481  
124.000195 -197.829616  
128.000195 -197.829863  
132.000201 -197.830204  
136.000161 -197.830618  
140.000141 -197.831082  
144.000157 -197.831562  
148.000216 -197.832032  
152.000208 -197.832467  
156.000201 -197.832847  
160.000183 -197.833155  
164.000216 -197.833382  
168.000140 -197.833524  
172.000196 -197.833572  
176.000099 -197.83352  
-179.999861 -197.833359  
-175.999926 -197.833083  
-171.999960 -197.832691  
-167.999927 -197.832188  
-163.999914 -197.831583  
-159.999984 -197.83089  
-155.999915 -197.830133  
-152.000121 -197.829339  
-147.999863 -197.828537  
-143.999961 -197.82776  
-139.999812 -197.827043  
-135.999807 -197.82642  
-131.999812 -197.825924  
-127.999875 -197.825583  
-123.999747 -197.825418  
-119.999783 -197.82544  
-115.999761 -197.825646  
-111.999776 -197.826021  
-107.999784 -197.826535  
-103.999801 -197.827156  
-99.999811 -197.827845  
-95.999808 -197.828565  
-91.999822 -197.829279  
-87.999831 -197.829956  
-83.999795 -197.830565  
-79.999793 -197.831082  
-75.999846 -197.831491  
-71.999800 -197.831786  
-67.999834 -197.831969  
-63.999864 -197.832044  
-59.999949 -197.832012  
-56.000101 -197.831875  
-52.000171 -197.831631  
-48.000151 -197.831279  
-44.000178 -197.830821  
-40.000190 -197.830265  
-36.000194 -197.82963  
-32.000162 -197.82894  
-28.000182 -197.828227  
-24.000177 -197.827525  
-20.000141 -197.82687  
-16.000023 -197.826299  
-12.000004 -197.825848  
-7.999764 -197.825545  
-3.999819 -197.825413  
0.000190 -197.825461  
Animation speed  
Loop  

Quote

EDUCATION IS NOT TRAINING BUT RATHER THE PROCESS THAT EQUIPS YOU TO ENTERTAIN YOURSELF, A FRIEND, OR AN IDEA. -- WALLACE STERLING