WebMO Job Summary

135317: C4H3O4(-1) hydrogen maleate, 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 C4H3O4(1-)
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -455.379948639 Hartree
ZPE 0.067237 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -455.305819 Hartree
Enthalpy -455.304875 Hartree
Free Energy -455.344764 Hartree
Cv 23.753 cal/mol-K
Entropy 83.954 cal/mol-K
Dipole Moment 2.9401 Debye
Server class (136426)
CPU time 2027.5 sec

Geometry Sequence Energies

Step Energy (au)  
0 -455.269402074  
1 -455.338789168  
2 -455.369467834  
3 -455.376078031  
4 -455.375210564  
5 -455.379208218  
6 -455.379623131  
7 -455.379746187  
8 -455.379862034  
9 -455.379921527  
10 -455.379941973  
11 -455.379942288  
12 -455.379948355  
13 -455.379948639  
14 -455.379948639  
15 -455.379948639  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.52641 0.18434119513
b 1.30326 0.04347207427
c 1.05457 0.03517666879

Partial Charges

Atom Symbol Charge
1 C -0.019503  
2 C -0.058392  
3 C 0.452924  
4 O -0.582618  
5 O -0.719772  
6 H 0.549422  
7 H 0.076033  
8 C 0.444803  
9 O -0.655393  
10 O -0.561666  
11 H 0.074163  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 58.5302 12.4284
2 A" 106.3490 1.0156
3 A' 276.5735 330.2534
4 A" 288.3652 0.0092
5 A' 313.8049 0.1283
6 A' 402.7785 7.7985
7 A' 549.3160 149.1001
8 A" 596.9686 0.3578
9 A' 640.8287 102.4731
10 A' 767.3445 53.8860
11 A" 818.9962 0.1426
12 A' 878.9881 130.6910
13 A" 886.3309 54.7602
14 A' 947.8775 7.3930
15 A" 1038.1782 0.0004
16 A' 1117.8532 825.3906
17 A' 1215.5165 38.4074
18 A" 1270.1758 66.7565
19 A' 1372.4787 162.7960
20 A' 1387.5969 175.1415
21 A' 1497.1832 1834.1989
22 A' 1640.2553 245.6854
23 A' 1662.7327 156.5364
24 A' 1729.7107 35.9388
25 A' 1771.7069 11.1161
26 A' 3126.2982 5.8080
27 A' 3150.9435 35.9354
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

"PERFECTION IS NOT AN ACCIDENT" -- EAGLE ELECTRIC MANUFACTURING CO.,INC. NY