WebMO Job Summary

391106: C2H4O2 methyl formate, 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 C2H4O2
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -229.144056547 Hartree
Dipole Moment 1.9662 Debye
Server class (392684)
CPU time 30439.8 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 20.2045251 0.67395041339
b 6.8251459 0.22766236167
c 5.2711986 0.17582825916

Partial Charges

Atom Symbol Charge
1 C -0.159822  
2 O -0.317371  
3 C 0.382964  
4 O -0.427250  
5 H 0.141621  
6 H 0.131730  
7 H 0.141627  
8 H 0.106501  

Coordinate Scan

Coordinate Energy (au)  
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Animation speed  
Loop  

Quote

WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION.