WebMO Job Summary

556884: C4H6O3 acetoacetic acid in water C1 isomer 1, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry C4H6O3
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -381.728010918 Hartree
ZPE 0.099557 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -381.620688 Hartree
Enthalpy -381.619744 Hartree
Free Energy -381.662329 Hartree
Cv 25.772 cal/mol-K
Entropy 89.628 cal/mol-K
Dipole Moment 4.1763 Debye
Server batch (569947)
CPU time 4201.8 sec

Geometry Sequence Energies

Step Energy  
0 -381.724311983  
1 -381.724937381  
2 -381.724717934  
3 -381.725010840  
4 -381.724936882  
5 -381.725465292  
6 -381.725621260  
7 -381.724440267  
8 -381.726076142  
9 -381.726483533  
10 -381.726906632  
11 -381.727389627  
12 -381.727546743  
13 -381.727258867  
14 -381.727984375  
15 -381.728003299  
16 -381.728006910  
17 -381.728009212  
18 -381.728010504  
19 -381.728010852  
20 -381.728010918  
21 -381.728010918  
22 -381.728010918  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.14837 0.17173113808
b 1.64742 0.05495201617
c 1.52058 0.05072108919

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 21.9511 1.6392
2 A 51.8773 7.3594
3 A 125.5056 0.0956
4 A 169.2155 3.2759
5 A 338.0240 4.8184
6 A 400.1179 0.9139
7 A 498.1133 6.3898
8 A 513.9433 27.8322
9 A 559.9495 84.6549
10 A 652.3443 35.0006
11 A 658.9683 134.4154
12 A 814.8815 4.7606
13 A 874.6550 3.5690
14 A 915.2397 4.5386
15 A 1043.5491 10.0741
16 A 1052.0554 41.4468
17 A 1167.1637 375.1864
18 A 1190.2122 16.6653
19 A 1259.8079 24.7316
20 A 1315.9714 39.4981
21 A 1399.7950 199.9352
22 A 1405.9302 54.0479
23 A 1462.3486 30.6746
24 A 1483.4378 23.1433
25 A 1494.6553 23.6134
26 A 1799.2699 285.1203
27 A 1811.8865 402.1241
28 A 3057.6371 1.9871
29 A 3072.8231 1.3451
30 A 3123.1387 5.1577
31 A 3127.4550 2.2128
32 A 3168.5113 15.5806
33 A 3670.1265 92.1690
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

REFRAIN FROM ILLUSIONS, INSIST ON WORK AND NOT WORDS, PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH. LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850