WebMO Job Summary

54323: C7H8O anisole Cs, Coordinate Scan - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity
Stoichiometry C7H8O
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -346.771298963 Hartree
Dipole Moment 1.3098 Debye
Server batch (55834)
CPU time 16781.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.0370122 0.16801664170
b 1.5595551 0.05202115858
c 1.1999667 0.04002658066

Partial Charges

Atom Symbol Charge
1 C -0.195887  
2 C 0.373908  
3 O -0.506671  
4 C -0.214046  
5 C -0.136737  
6 C -0.133670  
7 C -0.133032  
8 C -0.171502  
9 H 0.136142  
10 H 0.129154  
11 H 0.124426  
12 H 0.128089  
13 H 0.129136  
14 H 0.168673  
15 H 0.151009  
16 H 0.151009  

Coordinate Scan

Coordinate Energy  
-176.40002 -346.77129  
-172.8000 -346.7712  
-169.20000 -346.77106  
-165.59999 -346.77087  
-161.9999 -346.7706  
-158.39997 -346.77032  
-154.7999 -346.7699  
-151.19996 -346.76961  
-147.59998 -346.76922  
-143.9999 -346.7688  
-140.40003 -346.76843  
-136.7999 -346.7680  
-133.19996 -346.76770  
-129.59996 -346.76742  
-125.9999 -346.7671  
-122.39997 -346.76703  
-118.7999 -346.7669  
-115.19997 -346.76680  
-111.59998 -346.76672  
-107.9999 -346.7666  
-104.39999 -346.76661  
-100.80000 -346.7665  
-97.20002 -346.76654  
-93.60003 -346.76652  
-90.00005 -346.7665  
-86.40007 -346.76653  
-82.80004 -346.7665  
-79.20006 -346.76659  
-75.60007 -346.76664  
-72.00003 -346.7667  
-68.40009 -346.76678  
-64.80002 -346.7668  
-61.19999 -346.76699  
-57.60000 -346.76715  
-54.00001 -346.7673  
-50.40004 -346.76761  
-46.80002 -346.7679  
-43.20002 -346.76827  
-39.60002 -346.76864  
-36.00002 -346.7690  
-32.40002 -346.76940  
-28.80005 -346.7697  
-25.20002 -346.77009  
-21.60001 -346.77040  
-18.00001 -346.7706  
-14.40003 -346.77089  
-10.80008 -346.7710  
-7.20002 -346.77119  
-3.60005 -346.77127  
-0.00003 -346.77130  
0.00000 -346.7713  
3.59999 -346.77129  
7.20000 -346.7712  
10.80000 -346.77108  
14.40001 -346.77091  
18.00002 -346.7706  
21.60003 -346.77041  
25.20003 -346.7701  
28.80004 -346.76976  
32.40006 -346.76939  
36.00004 -346.7690  
39.60006 -346.76862  
43.19998 -346.7682  
46.80003 -346.76790  
50.40003 -346.76760  
54.00000 -346.7673  
57.60004 -346.76714  
61.20003 -346.7669  
64.80004 -346.76687  
68.40004 -346.76678  
72.00003 -346.7667  
75.60007 -346.76664  
79.20006 -346.7665  
82.80005 -346.76654  
86.40004 -346.76652  
90.00007 -346.7665  
93.60004 -346.76651  
97.20002 -346.7665  
100.80000 -346.76655  
104.39998 -346.76659  
107.99996 -346.7666  
111.59998 -346.76671  
115.19997 -346.7667  
118.79996 -346.76690  
122.39998 -346.76702  
126.00001 -346.7671  
129.59998 -346.76742  
133.19998 -346.7677  
136.79997 -346.76804  
140.40002 -346.76842  
143.99997 -346.7688  
147.59993 -346.76921  
151.19997 -346.7696  
154.79997 -346.76996  
158.39997 -346.77029  
161.99997 -346.7705  
165.59998 -346.77084  
169.19995 -346.7710  
172.79998 -346.77119  
176.39995 -346.77128  
179.9999 -346.7713  
Animation speed  
Loop  

Quote

NO HUMAN INVESTIGATION CAN BECOME REAL SCIENCE WITHOUT GOING THROUGH MATHEMATICAL PEOPLE. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492