WebMO Job Summary

350784: 2,​4-​Pentanedione, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N MP2/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry C5H8O2
Symmetry C1
Basis 6-31G(d)
RHF Energy -343.736765393 Hartree
MP2 Energy -344.727067373 Hartree
ZPE 0.124414 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -344.594238 Hartree
Enthalpy -344.593293 Hartree
Free Energy -344.636598 Hartree
Cv 27.729 cal/mol-K
Entropy 91.143 cal/mol-K
Dipole Moment 6.4684 Debye
Server batch (360120)
CPU time 1548.6 sec

Geometry Sequence Energies

Step Energy  
0 -343.734719975  
1 -343.736720092  
2 -343.735463319  
3 -343.736854956  
4 -343.736607161  
5 -343.736248179  
6 -343.736446113  
7 -343.736689239  
8 -343.736770065  
9 -343.736800376  
10 -343.736797916  
11 -343.736781312  
12 -343.736766317  
13 -343.736742475  
14 -343.736713515  
15 -343.736752192  
16 -343.736767279  
17 -343.736766893  
18 -343.736764931  
19 -343.736765393  
20 -343.736765393  
21 -343.736765393  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.99599 0.16664828840
b 1.61438 0.05384992040
c 1.55351 0.05181951575

Partial Charges

Atom Symbol Charge
1 C -0.577154  
2 C 0.548740  
3 C -0.522518  
4 C 0.576588  
5 C -0.584639  
6 H 0.203531  
7 H 0.208512  
8 H 0.212583  
9 O -0.598943  
10 H 0.247831  
11 H 0.240930  
12 O -0.592985  
13 H 0.209604  
14 H 0.214878  
15 H 0.213042  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 39.6789 2.5031
2 A 72.4879 7.6849
3 A 113.8415 0.1519
4 A 118.3324 0.0929
5 A 168.9038 4.7736
6 A 328.2853 1.5393
7 A 391.8994 1.0979
8 A 475.9732 1.6829
9 A 499.0417 9.8050
10 A 537.6795 36.4005
11 A 637.2238 6.1622
12 A 829.7945 0.1498
13 A 850.7317 1.2630
14 A 880.4757 1.2994
15 A 990.2375 0.8223
16 A 997.7039 10.4348
17 A 1082.2486 0.5425
18 A 1102.5972 4.1464
19 A 1213.0484 74.0020
20 A 1227.7085 19.5220
21 A 1300.1993 26.6740
22 A 1375.6391 149.3244
23 A 1437.8906 58.9540
24 A 1443.9000 92.6591
25 A 1493.0248 38.0108
26 A 1515.9393 27.5125
27 A 1516.4056 18.7633
28 A 1522.0054 17.0912
29 A 1526.5218 21.4355
30 A 1773.6923 125.6101
31 A 1789.5944 186.2043
32 A 3107.6096 0.9528
33 A 3111.0094 1.4166
34 A 3112.3969 2.5905
35 A 3167.7147 1.1828
36 A 3195.2132 3.8586
37 A 3197.7664 3.4673
38 A 3233.3444 11.0729
39 A 3233.7578 8.9329
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IT WAS A GAME, A VERY INTERESTING GAME ONE COULD PLAY. WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE PHYSICIST TO DO SECOND-RATE WORK. P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS DIRECTIONS IN PHYSICS, 1978, P. 7