WebMO Job Summary

272942: C9H11Br 1-bromo-1-phenylpropane conformer B, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C9H11Br
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -2923.83700481 Hartree
ZPE 0.174717 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2923.652292 Hartree
Enthalpy -2923.651348 Hartree
Free Energy -2923.699577 Hartree
Cv 36.902 cal/mol-K
Entropy 101.507 cal/mol-K
Dipole Moment 2.4285 Debye
Server class (273886)
CPU time 9112 sec

Geometry Sequence Energies

Step Energy (au)  
0 -2923.83695335  
1 -2923.83699380  
2 -2923.83700368  
3 -2923.83700476  
4 -2923.83700486  
5 -2923.83700485  
6 -2923.83700481  
7 -2923.83700481  
8 -2923.83700481  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.59386 0.05316544688
b 0.54850 0.01829599062
c 0.48392 0.01614183369

Partial Charges

Atom Symbol Charge
1 C 1.055050  
2 C -0.113078  
3 C -0.160664  
4 C -0.517595  
5 H 0.120594  
6 H 0.143591  
7 H 0.115629  
8 C -0.232006  
9 C -0.209425  
10 C -0.049679  
11 C -0.213040  
12 C -0.610466  
13 H 0.090343  
14 H 0.086806  
15 H 0.086135  
16 H 0.086816  
17 H 0.082613  
18 H 0.124371  
19 H 0.108750  
20 Br -0.115854  
21 H 0.121110  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 32.6956 0.1401
2 A 83.3985 0.8447
3 A 100.6774 0.2356
4 A 151.0507 0.3832
5 A 193.2893 0.3859
6 A 237.2954 2.7145
7 A 261.7399 0.3521
8 A 327.1255 0.4304
9 A 378.4362 8.5174
10 A 413.4466 0.1622
11 A 505.8925 8.9379
12 A 581.9450 49.2904
13 A 615.3557 4.9525
14 A 638.1764 1.6778
15 A 708.0175 42.3091
16 A 770.9403 39.0145
17 A 805.8600 7.5940
18 A 827.0669 7.1489
19 A 850.4822 0.1259
20 A 914.1638 4.5314
21 A 937.6419 0.7595
22 A 978.0977 0.0948
23 A 999.2845 0.0172
24 A 1021.2856 0.6998
25 A 1037.6234 0.9117
26 A 1050.7030 3.2952
27 A 1083.6741 1.7369
28 A 1088.9590 3.6593
29 A 1124.1421 11.1237
30 A 1184.3546 0.4517
31 A 1200.3651 22.2954
32 A 1207.0445 0.7316
33 A 1225.9851 15.6419
34 A 1284.7168 4.8300
35 A 1314.5554 11.6760
36 A 1343.2617 1.2597
37 A 1362.9711 0.6120
38 A 1402.1219 2.6305
39 A 1417.0015 4.3014
40 A 1475.5092 2.7628
41 A 1490.1429 10.0887
42 A 1497.5201 5.0202
43 A 1506.7991 7.8042
44 A 1531.8453 5.4687
45 A 1622.3098 0.9103
46 A 1640.9533 0.3492
47 A 3008.4164 19.4940
48 A 3028.5157 26.8578
49 A 3060.8724 4.5036
50 A 3087.5135 26.8862
51 A 3106.1347 9.8923
52 A 3108.5442 15.9922
53 A 3157.0040 4.6974
54 A 3164.2866 0.0592
55 A 3173.4649 12.2802
56 A 3181.9256 21.4120
57 A 3189.3807 9.7872
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

OLD HORSE! OLD HORSE! WHAT BROUGHT YOU HERE? FROM SACARAP' TO PORTLAND PIER I'VE CARTED STONE THIS MANY A YEAR; TILL, KILLED BY BLOWS AND SORE ABUSE, THEY SALTED ME DOWN FOR SAILORS' USE. THE SAILORS THEY DO ME DESPISE; THEY TURN ME OVER AND DAMN MY EYES; CUT OFF MY MEAT, AND SCRAPE MY BONES, AND PITCH ME OVER TO DAVY JONES. SAILORS' COMPLAINT ABOUT THE BEEF SERVED ON SHIPBOARD, CIRCA 1835.