WebMO Job Summary

147303: C9H11 3-propylbenzyl radical, Optimize + Vib Freq - Gaussian

Calculated Quantities

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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 -349.521485835 Hartree
ZPE 0.170562 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -349.341845 Hartree
Enthalpy -349.340901 Hartree
Free Energy -349.386401 Hartree
Cv 33.693 cal/mol-K
Entropy 95.764 cal/mol-K
Dipole Moment 0.1568 Debye
Server class (148197)
CPU time 3335.7 sec

Geometry Sequence Energies

Step Energy (au)  
0 -349.498190607  
1 -349.513820463  
2 -349.518425237  
3 -349.519047342  
4 -349.519126628  
5 -349.519144615  
6 -349.519147198  
7 -349.519148192  
8 -349.519148603  
9 -349.519150199  
10 -349.519152843  
11 -349.519156530  
12 -349.455961668  
13 -349.519209313  
14 -349.519272943  
15 -349.518585097  
16 -349.519487086  
17 -349.519609016  
18 -349.520687895  
19 -349.521031068  
20 -349.521173558  
21 -349.521433240  
22 -349.521464090  
23 -349.521473493  
24 -349.521475165  
25 -349.521484941  
26 -349.521485782  
27 -349.521485835  
28 -349.521485835  
29 -349.521485835  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.40471 0.14692531058
b 0.87585 0.02921521128
c 0.78241 0.02609838837

Partial Charges

Atom Symbol Charge
1 C -0.348733  
2 C 0.170346  
3 C -0.180421  
4 C -0.127883  
5 C -0.131682  
6 C -0.127870  
7 C -0.181066  
8 H 0.122154  
9 H 0.127305  
10 H 0.126820  
11 H 0.127274  
12 H 0.121327  
13 C -0.256958  
14 C -0.308116  
15 H 0.142987  
16 H 0.139979  
17 H 0.150052  
18 H 0.146411  
19 H 0.146638  
20 H 0.141436  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 37.29 (38.8462) 0.0326
2 A 84.84 (88.3780) 0.2285
3 A 100.44 (104.6244) 0.1453
4 A 113.07 (117.7815) 0.3226
5 A 270.39 (281.6572) 0.7529
6 A 303.41 (316.0548) 0.9187
7 A 331.13 (344.9263) 0.0511
8 A 400.57 (417.2556) 0.0036
9 A 442.04 (460.4563) 38.6384
10 A 490.84 (511.2901) 10.6081
11 A 576.31 (600.3201) 3.0484
12 A 611.30 (636.7662) 0.0371
13 A 687.33 (715.9675) 23.5178
14 A 715.03 (744.8182) 3.2618
15 A 734.96 (765.5820) 22.6204
16 A 795.25 (828.3830) 1.0361
17 A 825.82 (860.2312) 0.0053
18 A 853.67 (889.2398) 0.5087
19 A 886.15 (923.0753) 0.9074
20 A 925.75 (964.3280) 0.0139
21 A 951.26 (990.8944) 0.6244
22 A 955.82 (995.6470) 1.1512
23 A 977.59 (1018.3269) 0.2170
24 A 1016.57 (1058.9260) 2.1615
25 A 1033.01 (1076.0567) 1.7059
26 A 1047.48 (1091.1269) 1.9648
27 A 1080.76 (1125.7938) 1.8926
28 A 1137.43 (1184.8274) 1.6299
29 A 1144.58 (1192.2752) 0.0154
30 A 1165.00 (1213.5401) 0.0902
31 A 1184.08 (1233.4203) 0.8523
32 A 1248.48 (1300.5034) 0.6874
33 A 1269.83 (1322.7427) 2.3393
34 A 1306.76 (1361.2059) 0.0870
35 A 1316.09 (1370.9244) 0.5035
36 A 1334.95 (1390.5740) 0.0931
37 A 1426.70 (1486.1474) 1.0717
38 A 1438.74 (1498.6857) 1.2200
39 A 1441.52 (1501.5784) 4.7079
40 A 1464.08 (1525.0787) 2.3158
41 A 1485.01 (1546.8839) 10.7335
42 A 1578.02 (1643.7709) 0.8750
43 A 1598.92 (1665.5466) 5.3511
44 A 2827.21 (2945.0097) 25.1804
45 A 2916.48 (3037.9959) 13.0957
46 A 2926.43 (3048.3597) 34.5487
47 A 2961.31 (3084.6950) 27.8003
48 A 3034.96 (3161.4183) 22.2680
49 A 3043.14 (3169.9386) 11.2236
50 A 3044.79 (3171.6527) 6.7314
51 A 3057.49 (3184.8859) 7.3251
52 A 3066.03 (3193.7804) 44.3254
53 A 3078.25 (3206.5154) 22.6957
54 A 3129.14 (3259.5165) 18.1860
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

"IF I COULD JUST GET IT ON PAPER" LIFE AND INK, THEY RUN OUT AT THE SAME TIME, OR SO SAID MY OLD FRIEND THE SQUID. -- JIMMY BUFFETT, 1981