WebMO Job Summary

385257: C7H13O2N ethyl (E)-3-(dimethylamino)acrylate Cs, 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 C7H13NO2
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -479.925162069 Hartree
Dipole Moment 3.9119 Debye
Server class (386840)
CPU time 91459.1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.9020464 0.13015825768
b 0.4820288 0.01607875005
c 0.4344971 0.01449326320

Partial Charges

Atom Symbol Charge
1 C -0.080857  
2 C 0.064616  
3 N 0.051197  
4 C -0.313962  
5 H 0.131502  
6 H 0.133831  
7 H 0.119966  
8 C 0.303742  
9 O -0.513410  
10 O -0.452847  
11 C 0.186239  
12 C -0.493508  
13 H 0.122346  
14 H 0.119717  
15 H 0.119813  
16 H 0.122481  
17 H 0.122957  
18 H 0.075205  
19 C -0.310144  
20 H 0.123459  
21 H 0.124066  
22 H 0.127561  
23 H 0.116032  

Coordinate Scan

Coordinate Energy (au)  
0.000000 -479.924972  
11.999958 -479.92496  
23.999915 -479.923434  
35.999902 -479.920845  
47.999899 -479.917627  
59.999875 -479.914128  
71.999911 -479.910793  
83.999914 -479.908106  
95.999893 -479.906298  
108.000003 -479.905328  
120.000020 -479.905082  
132.000005 -479.905663  
144.000088 -479.923683  
156.000050 -479.924975  
168.000042 -479.925225  
-179.999961 -479.924971  
-168.000003 -479.925226  
-156.000045 -479.924976  
-144.000067 -479.923684  
-132.000087 -479.921227  
-120.000120 -479.917657  
-108.000071 -479.913178  
-96.000124 -479.908177  
-84.000108 -479.903334  
-72.000092 -479.899824  
-59.999895 -479.914129  
-47.999907 -479.917629  
-35.999960 -479.920846  
-23.999866 -479.923434  
-11.999939 -479.924959  
-0.000037 -479.925162  
Animation speed  
Loop  

Quote

... UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED AND SO TRANSFORMED IT IS LITERATURE. -- JOHN BURROUGHS