WebMO Job Summary

385085: C11H12O2 aldol condensation product, 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 C11H12O2
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -576.998912608 Hartree
ZPE 0.202535 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -576.783483 Hartree
Enthalpy -576.782539 Hartree
Free Energy -576.836891 Hartree
Cv 47.149 cal/mol-K
Entropy 114.393 cal/mol-K
Dipole Moment 4.2817 Debye
Server class (386668)
CPU time 9692 sec

Geometry Sequence Energies

Step Energy (au)  
0 -576.960460966  
1 -576.991821316  
2 -576.998235286  
3 -576.998892485  
4 -576.998911091  
5 -576.998912608  
6 -576.998912608  
7 -576.998912608  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.28965 0.10973091258
b 0.27725 0.00924806454
c 0.25652 0.00855658617

Partial Charges

Atom Symbol Charge
1 C -0.157758  
2 O -0.440042  
3 C 0.256263  
4 C -0.194799  
5 C -0.228470  
6 C 0.803766  
7 C -0.386258  
8 C -0.401611  
9 H 0.093801  
10 H 0.086201  
11 C -0.097350  
12 C 0.116431  
13 C 0.386040  
14 C -0.553144  
15 H 0.143363  
16 H 0.133898  
17 H 0.133898  
18 O -0.491494  
19 H 0.074671  
20 H 0.126709  
21 H 0.093654  
22 H 0.089819  
23 H 0.140133  
24 H 0.136139  
25 H 0.136139  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 31.8779 3.9391
2 A" 56.0461 1.0810
3 A' 82.8502 1.8974
4 A" 99.8715 2.5895
5 A" 106.9757 1.3225
6 A" 127.9510 0.9107
7 A" 192.7474 0.1652
8 A' 215.0461 0.5352
9 A' 226.5419 0.4740
10 A" 247.5775 0.2208
11 A' 319.2964 9.8351
12 A" 374.4314 1.6099
13 A" 427.8488 0.1776
14 A' 450.1594 7.7293
15 A' 474.6475 7.0925
16 A" 519.0192 15.3723
17 A' 557.6722 47.0214
18 A" 589.1557 0.6656
19 A' 612.2743 3.5681
20 A' 653.3845 3.3568
21 A" 736.5466 0.4898
22 A' 768.5584 6.6382
23 A" 812.9975 10.8696
24 A" 838.5216 47.5761
25 A' 851.1832 4.1323
26 A" 872.0433 1.4377
27 A' 923.0651 39.6825
28 A" 951.1418 0.5334
29 A' 969.7922 88.3862
30 A" 971.1876 1.0992
31 A" 1018.5673 32.0605
32 A' 1025.3044 0.0213
33 A" 1047.5823 0.2239
34 A' 1054.3294 75.5734
35 A' 1137.9448 9.9042
36 A" 1170.4767 0.8985
37 A' 1187.7888 388.4787
38 A' 1199.3793 23.3048
39 A' 1205.8917 1.0738
40 A' 1232.9808 7.6705
41 A' 1281.4829 281.5592
42 A' 1314.3054 151.3268
43 A' 1335.8430 8.1076
44 A' 1346.1545 20.0222
45 A' 1362.9179 13.4597
46 A' 1386.8788 59.3929
47 A' 1457.6270 81.1670
48 A' 1465.9046 14.3041
49 A" 1475.8728 9.4120
50 A' 1476.0541 10.7073
51 A" 1494.8918 9.4752
52 A' 1504.1714 32.0216
53 A' 1546.3451 166.3659
54 A' 1598.5324 158.8830
55 A' 1630.4875 629.1628
56 A' 1652.9867 8.8133
57 A' 1741.2495 129.6979
58 A' 3011.5184 63.2283
59 A' 3022.9022 3.7168
60 A" 3071.2828 30.1379
61 A" 3074.4318 9.7654
62 A' 3135.9729 19.9592
63 A' 3136.9679 15.2524
64 A' 3137.4627 0.2144
65 A' 3156.8101 9.3869
66 A' 3166.9070 7.0514
67 A' 3176.6685 4.6438
68 A' 3192.5310 6.4111
69 A' 3206.9144 8.9743
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

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