WebMO Job Summary

513488: C6H13O(+1) protonated pinacolone syn, 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 C6H13O(1+)
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -311.510233751 Hartree
ZPE 0.182232 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -311.319546 Hartree
Enthalpy -311.318602 Hartree
Free Energy -311.360303 Hartree
Cv 31.659 cal/mol-K
Entropy 87.768 cal/mol-K
Dipole Moment 5.0903 Debye
Server batch (526528)
CPU time 1039.1 sec

Geometry Sequence Energies

Step Energy  
0 -311.510233751  
1 -311.510233751  
2 -311.510233751  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.11464 0.10389320735
b 2.26640 0.07559896654
c 1.87629 0.06258629762

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" -107.8292 1.6152
2 A" 54.4684 3.8174
3 A" 173.0837 3.5356
4 A' 247.3303 0.6467
5 A" 251.3747 1.9658
6 A' 275.8293 1.4342
7 A" 289.8852 0.3868
8 A' 340.3640 1.0676
9 A" 359.4644 1.0181
10 A' 376.0330 1.5011
11 A' 472.4486 1.8196
12 A' 541.1233 12.4458
13 A" 608.4880 4.0323
14 A' 687.6443 11.0309
15 A" 736.8222 166.0253
16 A' 847.6989 27.5607
17 A" 938.2753 0.0224
18 A' 952.2483 6.8669
19 A' 979.3766 26.1457
20 A" 989.4211 0.0041
21 A" 1017.9954 21.4600
22 A' 1075.3131 2.9780
23 A" 1079.3512 16.8027
24 A' 1130.6265 137.2699
25 A" 1210.7813 0.3766
26 A' 1237.9698 4.7612
27 A' 1261.7922 69.3785
28 A' 1386.2017 22.6733
29 A" 1419.9563 0.4988
30 A' 1424.9490 118.0294
31 A' 1442.2474 43.6799
32 A" 1462.1467 29.7911
33 A' 1463.4908 126.5613
34 A' 1478.3292 114.5573
35 A" 1502.6292 0.0540
36 A" 1506.8318 0.0945
37 A' 1507.5778 0.6184
38 A' 1520.9674 14.2695
39 A" 1523.8818 15.2006
40 A' 1539.2703 42.2464
41 A' 1582.8604 149.9193
42 A' 3068.4336 25.6252
43 A" 3068.7485 21.9917
44 A' 3073.0661 5.5072
45 A' 3075.0849 12.7278
46 A" 3134.4426 4.2687
47 A" 3144.1140 10.3457
48 A' 3146.0898 0.0326
49 A" 3146.8864 27.7916
50 A' 3150.6326 31.1229
51 A" 3152.3193 6.4236
52 A' 3155.6932 41.9608
53 A' 3176.9208 3.1285
54 A' 3601.8053 246.4038
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808)