WebMO Job Summary

385396: C11H13O3N piperonal O-NMe acetal 413 K, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Temperature=413
Method B3LYP
Stoichiometry C11H13NO3
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -707.584324888 Hartree
ZPE 0.228402 Hartree
Conditions 413.000K, 1.00000 atm
Internal Energy -707.332477 Hartree
Enthalpy -707.331169 Hartree
Free Energy -707.419020 Hartree
Cv 67.378 cal/mol-K
Entropy 133.480 cal/mol-K
Dipole Moment 1.9323 Debye
Server class (386979)
CPU time 11002.4 sec

Geometry Sequence Energies

Step Energy (au)  
0 -707.584324888  
1 -707.584324888  
2 -707.584324888  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.46139 0.04874672331
b 0.32591 0.01087118743
c 0.31315 0.01044555964

Partial Charges

Atom Symbol Charge
1 C -0.357665  
2 C 0.715027  
3 C -0.288589  
4 C 0.211465  
5 C 0.422471  
6 C -0.293066  
7 C -0.338629  
8 H 0.081359  
9 H 0.094987  
10 O -0.466528  
11 C 0.217604  
12 O -0.466424  
13 H 0.127517  
14 H 0.116764  
15 H 0.114183  
16 O -0.321612  
17 C 0.035973  
18 C -0.065652  
19 N -0.076880  
20 C -0.306061  
21 H 0.136651  
22 H 0.122433  
23 H 0.110019  
24 H 0.108788  
25 H 0.088382  
26 H 0.108562  
27 H 0.106108  
28 H 0.062815  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 29.2210 0.1451
2 A 59.0545 1.5029
3 A 75.4163 3.5210
4 A 105.7117 7.9450
5 A 153.9480 2.7430
6 A 167.6602 1.0876
7 A 198.2296 0.6032
8 A 238.4836 0.6469
9 A 245.7582 0.0529
10 A 281.5744 0.8767
11 A 335.8629 0.5338
12 A 348.6740 1.3195
13 A 406.1151 5.7138
14 A 448.6387 3.1675
15 A 460.6771 2.0963
16 A 571.8588 12.7883
17 A 600.8410 5.2821
18 A 638.5858 9.2236
19 A 648.5950 2.7332
20 A 692.9869 1.6583
21 A 732.8890 4.1715
22 A 748.6464 0.4414
23 A 807.2596 23.9774
24 A 820.5232 46.6484
25 A 835.3301 4.6550
26 A 868.9999 9.5298
27 A 889.4981 23.9630
28 A 923.1060 30.9155
29 A 929.0593 4.2520
30 A 949.6138 20.3348
31 A 957.3016 25.0411
32 A 966.9452 8.5177
33 A 982.7923 11.4634
34 A 1049.4770 38.0855
35 A 1059.3466 136.0608
36 A 1068.2037 133.7678
37 A 1113.4204 29.1296
38 A 1122.9631 21.9454
39 A 1140.8681 8.1625
40 A 1146.9964 3.8862
41 A 1163.4084 8.8618
42 A 1183.5414 51.0203
43 A 1202.1415 6.4747
44 A 1217.3558 17.7204
45 A 1224.6400 16.6836
46 A 1237.3524 16.6997
47 A 1272.2176 228.1521
48 A 1276.5202 151.6893
49 A 1282.5774 4.7399
50 A 1323.4395 5.1351
51 A 1363.1758 10.1580
52 A 1372.9845 10.2051
53 A 1386.1960 2.6505
54 A 1426.2330 21.8284
55 A 1432.5357 111.5683
56 A 1457.4772 32.8349
57 A 1475.0863 65.6240
58 A 1493.0046 10.3450
59 A 1501.8382 7.3651
60 A 1513.7540 6.4508
61 A 1522.7563 145.0361
62 A 1529.0639 0.8700
63 A 1541.4333 7.7287
64 A 1643.6071 5.0822
65 A 1664.7644 2.9494
66 A 2869.9138 64.8725
67 A 2914.1580 47.9336
68 A 2924.8006 148.5176
69 A 3001.9902 119.8865
70 A 3027.0601 63.7348
71 A 3064.1065 39.5966
72 A 3065.3416 31.2582
73 A 3074.2350 38.5038
74 A 3104.5672 37.0848
75 A 3105.1898 16.4643
76 A 3169.5375 6.5519
77 A 3199.2567 4.5142
78 A 3208.6408 0.8807
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

In the race for quality, there is no finish line. -- David T. Kearns