WebMO Job Summary

200433: Anisole, Coordinate Scan - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity
Stoichiometry C7H8O
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -346.877064268 Hartree
Dipole Moment 1.3354 Debye
Server batch (202822)
CPU time 54182.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.0702659 0.16912586573
b 1.5653568 0.05221468247
c 1.2052613 0.04020318950

Partial Charges

Atom Symbol Charge
1 C 0.088288  
2 C 0.305061  
3 O -0.445162  
4 C -0.143301  
5 C -0.161639  
6 C -0.056575  
7 C -0.090345  
8 C -0.310828  
9 H 0.084469  
10 H 0.081169  
11 H 0.079840  
12 H 0.082882  
13 H 0.089489  
14 H 0.135457  
15 H 0.130613  
16 H 0.130582  

Coordinate Scan

Coordinate Energy  
-171.437969 -346.876922  
-162.866968 -346.876475  
-154.295949 -346.875772  
-145.725005 -346.874918  
-137.153992 -346.874038  
-128.582994 -346.873331  
-120.011993 -346.872917  
-111.441012 -346.872690  
-102.869982 -346.872560  
-94.298976 -346.872498  
-85.728037 -346.872502  
-77.157035 -346.872586  
-68.586008 -346.872753  
-60.014991 -346.873032  
-51.443958 -346.873534  
-42.872946 -346.874281  
-34.301970 -346.875131  
-25.731012 -346.875912  
-17.160003 -346.876534  
-8.589028 -346.876928  
-0.018014 -346.877064  
0.000000 -346.877082  
8.570994 -346.876943  
17.142074 -346.876541  
25.713055 -346.875911  
34.284083 -346.875111  
42.854959 -346.874256  
51.426001 -346.873521  
59.997004 -346.873031  
68.568024 -346.872754  
77.139015 -346.872579  
85.710066 -346.872481  
94.281000 -346.872467  
102.852036 -346.872524  
111.423016 -346.872665  
119.994006 -346.872906  
128.565018 -346.873321  
137.136024 -346.874031  
145.707022 -346.874907  
154.277980 -346.875753  
162.849009 -346.876446  
171.419966 -346.876903  
179.990996 -346.877067  
Animation speed  
Loop  

Quote

WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG