WebMO Job Summary

147302: C9H11 2-propylbenzyl radical, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C9H11(2)
Symmetry C1
Basis 6-31G(d)
UB3LYP Energy -349.527759815 Hartree
ZPE 0.170694 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -349.347959 Hartree
Enthalpy -349.347015 Hartree
Free Energy -349.392985 Hartree
Cv 33.393 cal/mol-K
Entropy 96.752 cal/mol-K
Dipole Moment 0.4645 Debye
Server class (148196)
CPU time 2000.4 sec

Geometry Sequence Energies

Step Energy (au)  
0 -349.504229305  
1 -349.520309321  
2 -349.524929031  
3 -349.526344287  
4 -349.527225369  
5 -349.527610999  
6 -349.527709951  
7 -349.527746665  
8 -349.527756320  
9 -349.527759497  
10 -349.527759772  
11 -349.527759815  
12 -349.527759815  
13 -349.527759815  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.52207 0.15084001880
b 0.86344 0.02880125824
c 0.75626 0.02522611826

Partial Charges

Atom Symbol Charge
1 C -0.362500  
2 C 0.168909  
3 C -0.192009  
4 C -0.126448  
5 C -0.131646  
6 C -0.129852  
7 C -0.171332  
8 H 0.125933  
9 H 0.126780  
10 H 0.126090  
11 H 0.126460  
12 H 0.120769  
13 C -0.092032  
14 C -0.476978  
15 H 0.153796  
16 H 0.149425  
17 H 0.151387  
18 H 0.135621  
19 H 0.151923  
20 H 0.145704  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 29.49 (30.7200) 0.0309
2 A 57.00 (59.3781) 0.0995
3 A 100.13 (104.3003) 0.1869
4 A 133.90 (139.4803) 0.2700
5 A 250.17 (260.5965) 0.7590
6 A 308.87 (321.7434) 0.2566
7 A 337.11 (351.1514) 0.2841
8 A 401.02 (417.7248) 0.2340
9 A 415.03 (432.3264) 17.6593
10 A 478.93 (498.8901) 4.2365
11 A 574.83 (598.7818) 2.6524
12 A 610.71 (636.1582) 0.0801
13 A 685.38 (713.9345) 17.7497
14 A 726.38 (756.6495) 33.0017
15 A 788.01 (820.8388) 1.7707
16 A 826.70 (861.1468) 0.0190
17 A 851.57 (887.0476) 4.5630
18 A 877.77 (914.3396) 1.9681
19 A 896.77 (934.1352) 0.4506
20 A 927.16 (965.7897) 0.1430
21 A 953.47 (993.1968) 0.1547
22 A 969.87 (1010.2821) 0.8746
23 A 978.14 (1018.8950) 0.1917
24 A 1016.55 (1058.9106) 2.9095
25 A 1064.77 (1109.1339) 3.6282
26 A 1075.15 (1119.9445) 1.7950
27 A 1105.67 (1151.7429) 1.5604
28 A 1143.94 (1191.6031) 0.0998
29 A 1152.40 (1200.4126) 0.7892
30 A 1164.65 (1213.1772) 0.0618
31 A 1177.75 (1226.8226) 1.9337
32 A 1260.72 (1313.2466) 10.7179
33 A 1304.57 (1358.9262) 1.7864
34 A 1312.90 (1367.6044) 1.0194
35 A 1359.90 (1416.5639) 1.3567
36 A 1380.95 (1438.4924) 0.9218
37 A 1430.66 (1490.2733) 0.9610
38 A 1442.00 (1502.0799) 7.1551
39 A 1444.19 (1504.3596) 4.3847
40 A 1456.15 (1516.8206) 4.9782
41 A 1484.50 (1546.3587) 11.4394
42 A 1577.93 (1643.6788) 0.6984
43 A 1598.78 (1665.4009) 5.2906
44 A 2823.88 (2941.5371) 27.6960
45 A 2840.24 (2958.5832) 52.9869
46 A 2875.82 (2995.6454) 26.3879
47 A 2924.65 (3046.5144) 30.7529
48 A 2979.29 (3103.4315) 25.6798
49 A 3045.08 (3171.9561) 8.5755
50 A 3049.63 (3176.6964) 1.8692
51 A 3053.78 (3181.0220) 20.3260
52 A 3059.33 (3186.8043) 10.8693
53 A 3066.85 (3194.6321) 46.0168
54 A 3078.03 (3206.2855) 22.3352
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)