WebMO Job Summary

262041: C9H10O3Br(+1) bromination 4′-methoxyphenylacetic acid arenium, 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 C9H10BrO3(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -3148.68113115 Hartree
ZPE 0.176052 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3148.492101 Hartree
Enthalpy -3148.491157 Hartree
Free Energy -3148.546906 Hartree
Cv 46.938 cal/mol-K
Entropy 117.335 cal/mol-K
Dipole Moment 4.0344 Debye
Server class (262986)
CPU time 34450.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -3148.55227694  
1 -3148.61350862  
2 -3148.65741640  
3 -3148.67216697  
4 -3148.67702808  
5 -3148.67681437  
6 -3148.67842208  
7 -3148.67937424  
8 -3148.67809273  
9 -3148.68036750  
10 -3148.68049033  
11 -3148.68065814  
12 -3148.68080598  
13 -3148.68086937  
14 -3148.68100614  
15 -3148.68110047  
16 -3148.68112416  
17 -3148.68112844  
18 -3148.68113009  
19 -3148.68113081  
20 -3148.68113109  
21 -3148.68113115  
22 -3148.68113115  
23 -3148.68113115  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.80791 0.02694897682
b 0.38919 0.01298198102
c 0.30066 0.01002893809

Partial Charges

Atom Symbol Charge
1 C -0.374625  
2 C 0.967609  
3 C -0.746449  
4 C 0.325306  
5 C 0.058260  
6 C 0.113702  
7 C -0.457683  
8 H 0.143187  
9 H 0.169048  
10 O -0.410227  
11 C -0.160849  
12 H 0.176494  
13 H 0.160297  
14 H 0.161456  
15 H 0.167011  
16 Br 0.072250  
17 H 0.267471  
18 C 0.432710  
19 O -0.431197  
20 O -0.346175  
21 H 0.326180  
22 H 0.173628  
23 H 0.212597  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 30.6382 0.3461
2 A 51.8145 1.2213
3 A 62.7075 0.7271
4 A 68.2207 1.3431
5 A 128.0290 7.5767
6 A 145.0829 6.5818
7 A 183.9636 4.1350
8 A 212.1096 0.4593
9 A 242.3241 2.9985
10 A 293.8785 5.1825
11 A 336.2624 1.2590
12 A 340.8843 3.3738
13 A 349.6301 4.5995
14 A 458.2463 1.1312
15 A 475.4488 0.3597
16 A 525.3273 2.9522
17 A 534.1152 22.8489
18 A 560.4886 25.8348
19 A 618.9909 23.3096
20 A 647.3614 32.8086
21 A 681.6673 63.4132
22 A 719.1808 38.8308
23 A 782.1513 18.8419
24 A 812.8635 28.7582
25 A 861.3179 27.6667
26 A 880.1000 25.4474
27 A 896.9529 9.9111
28 A 955.8037 6.1146
29 A 993.3052 6.7072
30 A 1017.5674 81.3659
31 A 1037.2336 2.1502
32 A 1052.4657 17.7957
33 A 1093.8539 26.9278
34 A 1150.8729 356.6739
35 A 1168.5758 1.1098
36 A 1182.4785 115.5784
37 A 1195.6525 9.6980
38 A 1204.9071 11.1556
39 A 1216.1145 7.7213
40 A 1280.2772 6.7052
41 A 1290.9665 205.7870
42 A 1331.2072 31.7343
43 A 1371.4620 20.9022
44 A 1380.2604 228.2652
45 A 1406.4345 50.5709
46 A 1461.4529 29.0670
47 A 1472.6846 93.1056
48 A 1493.3205 19.5324
49 A 1495.4852 258.4207
50 A 1497.8309 16.3001
51 A 1574.2727 159.2130
52 A 1622.5499 98.3548
53 A 1791.1911 239.7301
54 A 2882.8346 280.8739
55 A 3015.6886 7.8926
56 A 3031.7283 13.3861
57 A 3105.2764 10.9192
58 A 3121.6277 0.6217
59 A 3170.7136 1.8184
60 A 3179.3287 2.6222
61 A 3192.7317 3.5931
62 A 3220.6556 6.0051
63 A 3719.3105 177.7336
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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