WebMO Job Summary

262036: C9H10O3 brominated 4′-methoxyphenylacetic acid C1 2, 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 C9H9BrO3
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -3148.37739944 Hartree
ZPE 0.165186 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3148.199517 Hartree
Enthalpy -3148.198573 Hartree
Free Energy -3148.253906 Hartree
Cv 45.870 cal/mol-K
Entropy 116.459 cal/mol-K
Dipole Moment 1.4505 Debye
Server class (262981)
CPU time 29917.4 sec

Geometry Sequence Energies

Step Energy (au)  
0 -3147.17703620  
1 -3147.68102097  
2 -3148.15756720  
3 -3148.33911931  
4 -3148.37464705  
5 -3148.37662206  
6 -3148.37686045  
7 -3148.37684996  
8 -3148.37681203  
9 -3148.37696469  
10 -3148.37711721  
11 -3148.37726006  
12 -3148.37732545  
13 -3148.37736587  
14 -3148.37736693  
15 -3148.37738144  
16 -3148.37739009  
17 -3148.37739793  
18 -3148.37739897  
19 -3148.37739926  
20 -3148.37739944  
21 -3148.37739944  
22 -3148.37739944  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.85880 0.02864648450
b 0.38974 0.01300032705
c 0.29041 0.00968703489

Partial Charges

Atom Symbol Charge
1 C -0.501290  
2 C 0.487593  
3 C -0.008108  
4 C -0.136526  
5 C 0.340515  
6 C -0.244797  
7 C -0.070065  
8 H 0.083615  
9 H 0.094441  
10 O -0.443455  
11 C -0.152307  
12 H 0.139648  
13 H 0.139707  
14 H 0.136452  
15 H 0.119459  
16 Br -0.070069  
17 C 0.299193  
18 O -0.378343  
19 H 0.287903  
20 O -0.423882  
21 H 0.134465  
22 H 0.165852  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 31.1719 0.2436
2 A 36.8204 0.9798
3 A 49.5031 2.2352
4 A 98.4356 1.1495
5 A 146.7808 1.6626
6 A 156.1198 1.4258
7 A 180.1053 2.1609
8 A 240.0372 1.8424
9 A 250.8635 0.4057
10 A 281.9688 1.5651
11 A 346.0182 0.2607
12 A 364.2821 1.9702
13 A 396.5118 0.4549
14 A 456.8991 3.7090
15 A 484.8487 8.4577
16 A 511.9468 23.0254
17 A 562.4215 40.3879
18 A 587.0285 4.8110
19 A 637.8328 33.4496
20 A 656.5228 69.6974
21 A 685.7674 8.8339
22 A 720.2327 1.8948
23 A 801.4252 15.9429
24 A 832.6088 17.6784
25 A 860.6114 21.2063
26 A 875.5310 33.4889
27 A 891.8772 27.5821
28 A 944.3692 10.6367
29 A 962.7538 1.2314
30 A 1047.6230 27.9623
31 A 1057.9801 49.6874
32 A 1134.1529 416.0268
33 A 1156.6953 0.0657
34 A 1170.8122 0.8756
35 A 1205.1745 4.0620
36 A 1208.8822 12.6315
37 A 1228.5699 1.6938
38 A 1274.0763 199.4513
39 A 1298.3787 5.8759
40 A 1312.1242 7.2116
41 A 1340.5909 63.5787
42 A 1385.5410 43.9443
43 A 1430.8581 4.6451
44 A 1458.7004 23.2277
45 A 1474.6779 23.9959
46 A 1495.2253 9.6532
47 A 1504.8376 33.0968
48 A 1531.7879 136.6575
49 A 1595.7378 40.9058
50 A 1644.5469 120.5229
51 A 1812.7333 242.0864
52 A 3009.4878 45.7978
53 A 3047.1092 11.4996
54 A 3068.6723 30.0323
55 A 3089.0522 1.0107
56 A 3134.9733 18.9472
57 A 3164.7978 9.0208
58 A 3196.1148 3.1294
59 A 3225.4316 1.2472
60 A 3751.4597 75.9006
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME