WebMO Job Summary

316698: C11H16OBr(-1) SN2 TS (H2O) 1-bromopropane and 2,6-dimethylphenox, Transition State Optimization - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) SCRF=(PCM,Solvent=Water) freq
Method B3LYP
Stoichiometry C11H16BrO(1-)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -3078.45902075 Hartree
ZPE 0.239800 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3078.203849 Hartree
Enthalpy -3078.202905 Hartree
Free Energy -3078.264324 Hartree
Cv 54.724 cal/mol-K
Entropy 129.268 cal/mol-K
Dipole Moment 2.9025 Debye
Server class (318107)
CPU time 18411.7 sec

Geometry Sequence Energies

Step Energy (au)  
0 -3078.45902075  
1 -3078.45902070  
2 -3078.45902075  
3 -3078.45902075  
4 -3078.45902075  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.79653 0.02656938087
b 0.25364 0.00846051971
c 0.24124 0.00804690023

Partial Charges

Atom Symbol Charge
1 C -0.434511  
2 C 0.814950  
3 C -0.634940  
4 C -0.146025  
5 C -0.582564  
6 C 0.816725  
7 C -0.293106  
8 O -0.747724  
9 C -0.428007  
10 H 0.113606  
11 H 0.121142  
12 H 0.114363  
13 H 0.081382  
14 H 0.082881  
15 H 0.081473  
16 H 0.121774  
17 H 0.114373  
18 H 0.113511  
19 C -0.164152  
20 C -0.026123  
21 C -0.475295  
22 H 0.121207  
23 H 0.127516  
24 H 0.122123  
25 H 0.143516  
26 H 0.117894  
27 H 0.173918  
28 H 0.178877  
29 Br -0.628784  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -379.4633 1963.1536
2 A 28.1591 0.9496
3 A 30.0660 1.2329
4 A 46.9437 0.6123
5 A 80.8872 2.2819
6 A 96.9705 1.4587
7 A 128.2599 9.2086
8 A 143.1883 0.5179
9 A 157.5198 0.5082
10 A 166.2241 8.4345
11 A 186.0652 2.2591
12 A 194.4383 13.6449
13 A 238.3296 0.0258
14 A 278.7896 20.9339
15 A 306.6546 11.5091
16 A 314.0080 8.9076
17 A 326.5282 13.0370
18 A 398.3398 10.6677
19 A 498.6201 3.5994
20 A 500.9040 13.7204
21 A 505.1415 0.5620
22 A 568.3326 0.4977
23 A 585.0927 1.0356
24 A 681.9300 2.0229
25 A 748.8362 100.1690
26 A 755.9676 91.2187
27 A 790.9273 12.3434
28 A 848.9407 7.4857
29 A 856.8277 60.4940
30 A 875.0969 12.7919
31 A 901.6821 0.0160
32 A 919.3012 22.0985
33 A 929.0106 9.8566
34 A 945.7527 5.7350
35 A 986.7211 85.0062
36 A 997.0263 17.1062
37 A 1037.9041 2.5888
38 A 1049.8716 94.2827
39 A 1053.8694 14.3763
40 A 1057.2324 1.9366
41 A 1090.7898 152.3542
42 A 1104.9274 59.9662
43 A 1170.1556 4.2831
44 A 1171.1678 1.0479
45 A 1249.9857 15.7677
46 A 1258.9528 2.1988
47 A 1278.0726 100.2262
48 A 1313.2392 229.5573
49 A 1313.6957 283.6176
50 A 1370.4238 2.3567
51 A 1403.4682 46.9986
52 A 1404.4623 7.0757
53 A 1406.3059 6.3211
54 A 1430.8327 373.2485
55 A 1446.4570 13.4396
56 A 1461.0369 3.1360
57 A 1465.1263 9.3105
58 A 1467.1496 6.6600
59 A 1473.5079 2.5323
60 A 1486.2562 6.3890
61 A 1491.2215 138.3833
62 A 1496.4540 5.9405
63 A 1505.6391 4.7871
64 A 1579.4032 2.8059
65 A 1612.5287 93.4367
66 A 3009.4852 112.5993
67 A 3010.8642 47.7183
68 A 3028.4549 39.9797
69 A 3030.7858 20.7835
70 A 3045.9398 63.1349
71 A 3047.6926 52.0189
72 A 3062.1404 6.2796
73 A 3081.3306 43.2844
74 A 3081.9134 55.1173
75 A 3089.4094 56.6674
76 A 3096.1695 38.5711
77 A 3128.2681 21.9775
78 A 3131.1267 80.7483
79 A 3167.4885 57.8928
80 A 3232.7924 14.9885
81 A 3348.5538 1.1205
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY