WebMO Job Summary

123282: C4H3O4(-1) malate C1, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C4H3O4(1-)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -455.161686468 Hartree
ZPE 0.068856 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -455.085113 Hartree
Enthalpy -455.084169 Hartree
Free Energy -455.126839 Hartree
Cv 25.490 cal/mol-K
Entropy 89.805 cal/mol-K
Dipole Moment 4.6085 Debye
Server batch (125584)
CPU time 1201.3 sec

Geometry Sequence Energies

Step Energy  
0 -455.152145834  
1 -455.155588942  
2 -455.154675243  
3 -455.156809728  
4 -455.154645687  
5 -455.158134976  
6 -455.159406910  
7 -455.160802601  
8 -455.161406035  
9 -455.161385545  
10 -455.161482448  
11 -455.161568587  
12 -455.161616770  
13 -455.161672198  
14 -455.161680593  
15 -455.161685193  
16 -455.161686252  
17 -455.161686451  
18 -455.161686468  
19 -455.161686468  
20 -455.161686468  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.48006 0.14943871603
b 1.25598 0.04189498323
c 1.17006 0.03902900052

Partial Charges

Atom Symbol Charge
1 C -0.140839  
2 C -0.187387  
3 C 0.553344  
4 O -0.562115  
5 H 0.374511  
6 O -0.555405  
7 H 0.087331  
8 C 0.520341  
9 O -0.596752  
10 O -0.596760  
11 H 0.103730  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 29.7158 0.0418
2 A 57.8725 3.5765
3 A 117.7608 7.3334
4 A 192.2928 0.0429
5 A 289.0945 0.4226
6 A 389.1619 13.6434
7 A 513.8925 22.7135
8 A 585.5459 72.6568
9 A 588.3626 28.4612
10 A 617.5336 27.6886
11 A 739.6521 2.7718
12 A 804.9833 14.3065
13 A 825.4188 53.7176
14 A 845.3681 12.2399
15 A 943.3324 32.0894
16 A 975.6786 0.2573
17 A 1176.4966 157.5006
18 A 1240.2701 96.1614
19 A 1353.5722 134.9922
20 A 1404.2633 124.3107
21 A 1440.3664 35.7638
22 A 1616.1901 53.3923
23 A 1746.3977 378.0817
24 A 1767.7068 566.5758
25 A 3102.9044 40.5041
26 A 3158.1463 44.6329
27 A 3702.5023 21.9553
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

BUT 'GLORY' DOESN'T MEAN 'A NICE KNOCK DOWN ARGUMENT', ALICE OBJECTED. WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE, IT MEANS JUST WHAT I CHOOSE IT TO MEAN.... NEITHER MORE NOR LESS.... THE QUESTION IS, SAID ALICE, WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS... THE QUESTION IS, SAID HUMPTY DUMPTY, WHICH IS TO BE MASTER.... THAT IS ALL..... ALICE THROUGH THE LOOKING GLASS