WebMO Job Summary

135321: C4H2O4(-2) fumarate, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C4H2O4(2-)
Symmetry C2H
Basis 6-311+G(2d,p)
RB3LYP Energy -454.688836374 Hartree
ZPE 0.056018 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -454.625479 Hartree
Enthalpy -454.624535 Hartree
Free Energy -454.665558 Hartree
Cv 23.765 cal/mol-K
Entropy 86.340 cal/mol-K
Dipole Moment 0.0000 Debye
Server class (136430)
CPU time 668.2 sec

Geometry Sequence Energies

Step Energy (au)  
0 -454.655578842  
1 -454.682058700  
2 -454.688285360  
3 -454.688811968  
4 -454.688833889  
5 -454.688836374  
6 -454.688836374  
7 -454.688836374  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.83964 0.19478942329
b 0.96488 0.03218493242
c 0.82806 0.02762110847

Partial Charges

Atom Symbol Charge
1 C -0.072451  
2 C -0.072451  
3 C 0.353728  
4 O -0.686454  
5 O -0.680291  
6 H 0.085467  
7 C 0.353728  
8 O -0.686454  
9 O -0.680291  
10 H 0.085467  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 AU 35.8382 0.6246
2 BG 118.4448 0.0000
3 BU 137.7502 4.3269
4 AU 156.9838 17.9794
5 AG 261.6579 0.0000
6 AG 388.2181 0.0000
7 BU 556.4806 12.5083
8 BU 647.7322 49.8316
9 BG 663.3771 0.0000
10 AG 746.2585 0.0000
11 AU 820.5664 16.9166
12 BU 907.8668 41.8760
13 AG 935.9199 0.0000
14 BG 939.3016 0.0000
15 AU 1030.7650 38.9657
16 BU 1190.2311 23.2418
17 AG 1279.6916 0.0000
18 BU 1333.1979 690.2611
19 AG 1352.2953 0.0000
20 AG 1572.2862 0.0000
21 BU 1579.1958 1161.5311
22 AG 1664.0640 0.0000
23 AG 3133.2486 0.0000
24 BU 3137.8063 38.7686
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

"MATHEMATICS IS THE ART OF GIVING THE SAME NAME TO DIFFERENT THINGS." - H. POINCARE