WebMO Job Summary

385248: C5H6O2 ethyl propiolate 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 C5H6O2
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -344.635739405 Hartree
Dipole Moment 2.1525 Debye
Server class (386831)
CPU time 33958.3 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.4817956 0.21620942846
b 1.4838290 0.04949520778
c 1.2258788 0.04089091527

Partial Charges

Atom Symbol Charge
1 C 0.091720  
2 O -0.392656  
3 C 0.193746  
4 O -0.405730  
5 C -0.478999  
6 H 0.128696  
7 H 0.127978  
8 H 0.127977  
9 H 0.133190  
10 H 0.133172  
11 C 0.582761  
12 C -0.396883  
13 H 0.155026  

Coordinate Scan

Coordinate Energy (au)  
0.000000 -344.635739  
5.999985 -344.635542  
12.000033 -344.634976  
18.000009 -344.634026  
23.999938 -344.632753  
29.999958 -344.631216  
35.999932 -344.629499  
41.999930 -344.627698  
47.999926 -344.625884  
53.999935 -344.624101  
60.000039 -344.622409  
65.999946 -344.620882  
71.999961 -344.619595  
78.000013 -344.61861  
84.000018 -344.61797  
90.000025 -344.617689  
95.999990 -344.617751  
101.999982 -344.618116  
108.000027 -344.618731  
113.999986 -344.619537  
119.999976 -344.620474  
125.999978 -344.621489  
132.000064 -344.622535  
138.000035 -344.623574  
144.000034 -344.624573  
150.000035 -344.625499  
156.000010 -344.62632  
162.000000 -344.626996  
168.000022 -344.627499  
174.000017 -344.627809  
-179.999987 -344.627913  
-173.999978 -344.627809  
-168.000005 -344.6275  
-161.999967 -344.626997  
-155.999981 -344.62632  
-150.000029 -344.6255  
-144.000017 -344.624572  
-138.000037 -344.623574  
-132.000037 -344.622535  
-125.999982 -344.621489  
-120.000022 -344.620474  
-114.000033 -344.619537  
-107.999951 -344.618731  
-101.999947 -344.618116  
-95.999998 -344.617751  
-89.999946 -344.617688  
-83.999950 -344.617969  
-77.999960 -344.618609  
-71.999943 -344.619595  
-65.999934 -344.620883  
-59.999980 -344.62241  
-53.999970 -344.624101  
-47.999970 -344.625883  
-41.999969 -344.627698  
-35.999975 -344.629499  
-29.999969 -344.631216  
-23.999987 -344.632753  
-17.999945 -344.634026  
-11.999977 -344.634976  
-5.999988 -344.635542  
0.000054 -344.635739  
Animation speed  
Loop  

Quote

REVOLUTIONS HAVE NEVER LIGHTENED THE BURDEN OF TYRANNY: THEY HAVE MERELY SHIFTED IT TO OTHER SHOULDERS. -- G. B. SHAW (1903)