WebMO Job Summary

395877: C5H11BrCl(-1) (water), IRC Calculation - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) IRC=(Calcall,LQA,MaxPoints=300,Stepsize=3,VeryTight) EmpiricalDispersion=GD3BJ SCRF=(PCM,Solvent=Water)
Method B3LYP
Stoichiometry C5H11BrCl(1-)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -3231.82345782 Hartree
Dipole Moment 10.2446 Debye
Server class (397450)
CPU time 599920.5 sec

Geometry Sequence Energies

Step Energy (au)  
-132 -3231.82345782  
-131 -3231.82344378  
-130 -3231.82342871  
-129 -3231.82341261  
-128 -3231.82339548  
-127 -3231.82337731  
-126 -3231.82335808  
-125 -3231.82333780  
-124 -3231.82331647  
-123 -3231.82329409  
-122 -3231.82327063  
-121 -3231.82324609  
-120 -3231.82322045  
-119 -3231.82319369  
-118 -3231.82316577  
-117 -3231.82313664  
-116 -3231.82310627  
-115 -3231.82307461  
-114 -3231.82304162  
-113 -3231.82300726  
-112 -3231.82297148  
-111 -3231.82293426  
-110 -3231.82289556  
-109 -3231.82285537  
-108 -3231.82281369  
-107 -3231.82277047  
-106 -3231.82272572  
-105 -3231.82267944  
-104 -3231.82263164  
-103 -3231.82258235  
-102 -3231.82253156  
-101 -3231.82247927  
-100 -3231.82242544  
-99 -3231.82237008  
-98 -3231.82231317  
-97 -3231.82225472  
-96 -3231.82219469  
-95 -3231.82213305  
-94 -3231.82206978  
-93 -3231.82200486  
-92 -3231.82193828  
-91 -3231.82187000  
-90 -3231.82179999  
-89 -3231.82172816  
-88 -3231.82165444  
-87 -3231.82157874  
-86 -3231.82150093  
-85 -3231.82142092  
-84 -3231.82133865  
-83 -3231.82125404  
-82 -3231.82116705  
-81 -3231.82107763  
-80 -3231.82098575  
-79 -3231.82089140  
-78 -3231.82079460  
-77 -3231.82069536  
-76 -3231.82059370  
-75 -3231.82048963  
-74 -3231.82038319  
-73 -3231.82027443  
-72 -3231.82016337  
-71 -3231.82005006  
-70 -3231.81993450  
-69 -3231.81981669  
-68 -3231.81969661  
-67 -3231.81957423  
-66 -3231.81944950  
-65 -3231.81932238  
-64 -3231.81919277  
-63 -3231.81906054  
-62 -3231.81892560  
-61 -3231.81878788  
-60 -3231.81864734  
-59 -3231.81850391  
-58 -3231.81835751  
-57 -3231.81820802  
-56 -3231.81805533  
-55 -3231.81789937  
-54 -3231.81774005  
-53 -3231.81757725  
-52 -3231.81741082  
-51 -3231.81724049  
-50 -3231.81706599  
-49 -3231.81688693  
-48 -3231.81670285  
-47 -3231.81651314  
-46 -3231.81631694  
-45 -3231.81611295  
-44 -3231.81589909  
-43 -3231.81567195  
-42 -3231.81542631  
-41 -3231.81515528  
-40 -3231.81485143  
-39 -3231.81450843  
-38 -3231.81412218  
-37 -3231.81369099  
-36 -3231.81321524  
-35 -3231.81269678  
-34 -3231.81213845  
-33 -3231.81154374  
-32 -3231.81091651  
-31 -3231.81026083  
-30 -3231.80958088  
-29 -3231.80888086  
-28 -3231.80816496  
-27 -3231.80743733  
-26 -3231.80670206  
-25 -3231.80596312  
-24 -3231.80522438  
-23 -3231.80448957  
-22 -3231.80376224  
-21 -3231.80304581  
-20 -3231.80234353  
-19 -3231.80165849  
-18 -3231.80099363  
-17 -3231.80035173  
-16 -3231.79973540  
-15 -3231.79914708  
-14 -3231.79858905  
-13 -3231.79806334  
-12 -3231.79757176  
-11 -3231.79711588  
-10 -3231.79669700  
-9 -3231.79631619  
-8 -3231.79597426  
-7 -3231.79567187  
-6 -3231.79540946  
-5 -3231.79518738  
-4 -3231.79500582  
-3 -3231.79486491  
-2 -3231.79476468  
-1 -3231.79470503  
0 -3231.79468583  
1 -3231.79470687  
2 -3231.79476772  
3 -3231.79486783  
4 -3231.79500657  
5 -3231.79518313  
6 -3231.79539656  
7 -3231.79564576  
8 -3231.79592951  
9 -3231.79624644  
10 -3231.79659508  
11 -3231.79697382  
12 -3231.79738099  
13 -3231.79781483  
14 -3231.79827348  
15 -3231.79875502  
16 -3231.79925743  
17 -3231.79977861  
18 -3231.80031640  
19 -3231.80086854  
20 -3231.80143273  
21 -3231.80200661  
22 -3231.80258777  
23 -3231.80317377  
24 -3231.80376217  
25 -3231.80435054  
26 -3231.80493647  
27 -3231.80551758  
28 -3231.80609150  
29 -3231.80665587  
30 -3231.80720837  
31 -3231.80774673  
32 -3231.80826870  
33 -3231.80877211  
34 -3231.80925489  
35 -3231.80971512  
36 -3231.81015111  
37 -3231.81056144  
38 -3231.81094516  
39 -3231.81130182  
40 -3231.81163163  
41 -3231.81193552  
42 -3231.81221508  
43 -3231.81247254  
44 -3231.81271049  
45 -3231.81293173  
46 -3231.81313890  
47 -3231.81333435  
48 -3231.81351999  
49 -3231.81369732  
50 -3231.81386744  
51 -3231.81403117  
52 -3231.81418922  
53 -3231.81434215  
54 -3231.81449039  
55 -3231.81463423  
56 -3231.81477375  
57 -3231.81490899  
58 -3231.81503994  
59 -3231.81516661  
60 -3231.81528912  
61 -3231.81540760  
62 -3231.81552220  
63 -3231.81563316  
64 -3231.81574080  
65 -3231.81584546  
66 -3231.81594739  
67 -3231.81604674  
68 -3231.81614357  
69 -3231.81623782  
70 -3231.81632939  
71 -3231.81641820  
72 -3231.81650426  
73 -3231.81658761  
74 -3231.81666826  
75 -3231.81674620  
76 -3231.81682147  
77 -3231.81689411  
78 -3231.81696415  
79 -3231.81703160  
80 -3231.81709648  
81 -3231.81715877  
82 -3231.81721847  
83 -3231.81727570  
84 -3231.81733070  
85 -3231.81738372  
86 -3231.81743496  
87 -3231.81748449  
88 -3231.81753235  
89 -3231.81757853  
90 -3231.81762298  
91 -3231.81766564  
92 -3231.81770646  
93 -3231.81774545  
94 -3231.81778264  
95 -3231.81781808  
96 -3231.81785181  
97 -3231.81788393  
98 -3231.81791449  
99 -3231.81794359  
100 -3231.81797132  
101 -3231.81799781  
102 -3231.81802314  
103 -3231.81804742  
104 -3231.81807075  
105 -3231.81809323  
106 -3231.81811491  
107 -3231.81813583  
108 -3231.81815600  
109 -3231.81817541  
110 -3231.81819407  
111 -3231.81821196  
112 -3231.81822905  
113 -3231.81824531  
114 -3231.81826075  
115 -3231.81827542  
116 -3231.81828927  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.9791258 0.03266012116
b 0.5143911 0.01715824018
c 0.3542343 0.01181598438

Partial Charges

Atom Symbol Charge
1 C 0.003417  
2 C -0.219111  
3 C -0.079173  
4 C -0.543741  
5 H 0.117027  
6 H 0.117100  
7 H 0.117993  
8 H 0.102942  
9 H 0.101740  
10 H 0.113989  
11 H 0.102970  
12 C -0.369335  
13 H 0.172410  
14 H 0.163620  
15 H 0.129341  
16 H 0.117120  
17 Br -0.993104  
18 Cl -0.155203  

Quote

I LOVE MANKIND - IT'S PEOPLE I CAN'T STAND. -- LINUS OF PEANUTS