WebMO Job Summary

272944: C9H11Br 1-bromo-1-phenylpropane conformer A, 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 -2923.83413076 Hartree
ZPE 0.174952 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2923.649295 Hartree
Enthalpy -2923.648350 Hartree
Free Energy -2923.696128 Hartree
Cv 36.740 cal/mol-K
Entropy 100.557 cal/mol-K
Dipole Moment 2.3624 Debye
Server class (273888)
CPU time 6931 sec

Geometry Sequence Energies

Step Energy (au)  
0 -2923.83412785  
1 -2923.83413052  
2 -2923.83413076  
3 -2923.83413076  
4 -2923.83413076  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.57310 0.05247296782
b 0.56187 0.01874196582
c 0.51264 0.01709982978

Partial Charges

Atom Symbol Charge
1 C 1.239078  
2 C -0.199347  
3 C -0.300600  
4 C -0.454740  
5 H 0.119395  
6 H 0.132544  
7 H 0.141500  
8 C -0.151867  
9 C -0.114252  
10 C -0.080023  
11 C -0.264014  
12 C -0.833212  
13 H 0.114347  
14 H 0.087076  
15 H 0.085819  
16 H 0.086182  
17 H 0.079235  
18 H 0.123542  
19 H 0.121245  
20 Br -0.071787  
21 H 0.139879  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 38.0924 0.1711
2 A 89.3216 0.6521
3 A 102.6873 0.3114
4 A 164.4359 0.5442
5 A 196.2792 0.3961
6 A 249.1522 0.6583
7 A 276.9719 2.9867
8 A 291.6548 0.0205
9 A 408.3361 3.8399
10 A 414.9894 0.3385
11 A 529.8480 6.8708
12 A 585.2143 39.2419
13 A 632.2623 0.0960
14 A 682.4246 8.5065
15 A 711.4952 45.2700
16 A 765.3416 14.5001
17 A 771.1535 24.1035
18 A 825.2956 20.1043
19 A 853.5961 0.1253
20 A 884.2999 3.0744
21 A 933.1799 1.0190
22 A 980.0454 0.0425
23 A 999.7845 0.0654
24 A 1020.5712 0.6004
25 A 1045.6217 0.8975
26 A 1051.2346 6.8339
27 A 1074.9189 4.8576
28 A 1105.1801 6.3533
29 A 1111.6657 8.9938
30 A 1184.3171 0.1018
31 A 1202.2391 8.1437
32 A 1208.7797 1.1907
33 A 1225.8321 21.1383
34 A 1290.0648 1.3412
35 A 1315.8094 12.7267
36 A 1343.6043 4.7423
37 A 1369.1194 5.1383
38 A 1395.1607 2.4273
39 A 1418.9913 12.1599
40 A 1476.1843 6.4930
41 A 1486.8953 11.5857
42 A 1500.1288 4.4492
43 A 1510.7894 5.9803
44 A 1530.8894 7.2631
45 A 1620.4431 1.0154
46 A 1640.4845 1.3348
47 A 3003.1619 17.0767
48 A 3036.6618 19.3246
49 A 3057.9334 12.1486
50 A 3094.4603 27.6660
51 A 3106.1202 22.8587
52 A 3110.4467 5.5552
53 A 3153.8872 5.7707
54 A 3164.3653 0.2938
55 A 3174.2080 17.5163
56 A 3185.4036 19.4477
57 A 3193.6428 3.3891
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

WE SHOULD BE CAREFUL TO GET OUT OF AN EXPERIENCE ONLY THE WISDOM THAT IS IN IT -- AND STOP THERE; LEST WE BE LIKE THE CAT THAT SITS DOWN ON A HOT STOVE-LID. SHE WILL NEVER SIT DOWN ON A HOT STOVE LID AGAIN; BUT ALSO SHE WILL NEVER SIT DOWN ON A COLD ONE ANY MORE. -- MARK TWAIN