WebMO Job Summary

272916: C9H11Br 1-bromo-1-phenylpropane, 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 C9H11Br
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -2923.82677702 Hartree
Dipole Moment 2.4388 Debye
Server class (273860)
CPU time 159522.2 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.4439575 0.04816523770
b 0.5873282 0.01959115996
c 0.5023349 0.01675608864

Partial Charges

Atom Symbol Charge
1 C 1.517832  
2 C -0.394587  
3 C -0.244476  
4 C -0.408210  
5 H 0.119304  
6 H 0.125250  
7 H 0.119868  
8 C -0.460334  
9 C -0.111970  
10 C -0.109500  
11 C -0.116981  
12 C -0.756549  
13 H 0.107705  
14 H 0.086743  
15 H 0.085960  
16 H 0.086133  
17 H 0.080774  
18 H 0.130741  
19 H 0.110541  
20 Br -0.094113  
21 H 0.125868  

Coordinate Scan

Coordinate Energy (au)  
-0.000125 -2923.826778  
6.000121 -2923.826829  
12.000210 -2923.827283  
18.000215 -2923.828072  
24.000173 -2923.829103  
30.000199 -2923.830261  
36.000158 -2923.83143  
42.000130 -2923.832493  
48.000134 -2923.833346  
54.000099 -2923.833911  
59.999917 -2923.834135  
65.999852 -2923.834001  
71.999827 -2923.833528  
77.999778 -2923.832763  
83.999808 -2923.831796  
89.999806 -2923.830749  
95.999901 -2923.829812  
101.999849 -2923.829024  
107.999834 -2923.828288  
113.999887 -2923.827743  
119.999880 -2923.827494  
125.999965 -2923.827596  
131.999926 -2923.82806  
138.000115 -2923.828858  
144.000203 -2923.829927  
150.000208 -2923.831183  
156.000192 -2923.832524  
162.000156 -2923.833838  
168.000144 -2923.83502  
174.000149 -2923.835979  
-180.000004 -2923.836644  
-174.000013 -2923.836971  
-168.000079 -2923.836952  
-162.000152 -2923.836609  
-156.000152 -2923.835985  
-150.000154 -2923.835155  
-144.000207 -2923.834215  
-138.000211 -2923.833279  
-132.000150 -2923.832459  
-126.000158 -2923.831861  
-120.000119 -2923.831561  
-114.000204 -2923.831597  
-108.000032 -2923.831967  
-101.999923 -2923.832621  
-95.999789 -2923.833472  
-89.999859 -2923.834415  
-83.999801 -2923.835338  
-77.999817 -2923.836137  
-71.999861 -2923.836715  
-65.999799 -2923.836995  
-59.999820 -2923.836923  
-53.999951 -2923.836476  
-47.999968 -2923.835672  
-41.999997 -2923.834566  
-36.000061 -2923.833241  
-30.000203 -2923.8318  
-24.000164 -2923.830355  
-18.000202 -2923.829026  
-12.000198 -2923.827924  
-6.000156 -2923.827151  
-0.000143 -2923.826777  
Animation speed  
Loop  

Quote

WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR