WebMO Job Summary

385382: C11H13O3N piperonal O-NMe acetal conformer 3, 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 C11H13NO3
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -707.584324888 Hartree
ZPE 0.228402 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -707.343146 Hartree
Enthalpy -707.342201 Hartree
Free Energy -707.396368 Hartree
Cv 48.937 cal/mol-K
Entropy 114.003 cal/mol-K
Dipole Moment 1.9323 Debye
Server class (386965)
CPU time 34092.5 sec

Geometry Sequence Energies

Step Energy (au)  
0 -707.515889098  
1 -707.558714151  
2 -707.571117594  
3 -707.574060247  
4 -707.577059767  
5 -707.579026451  
6 -707.580837255  
7 -707.581988423  
8 -707.583336260  
9 -707.584014026  
10 -707.584126476  
11 -707.584285371  
12 -707.584263931  
13 -707.584311817  
14 -707.584317370  
15 -707.584323659  
16 -707.584324844  
17 -707.584324939  
18 -707.584324933  
19 -707.584324888  
20 -707.584324888  
21 -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 -0.357664  
2 C 0.715027  
3 C -0.288591  
4 C 0.211462  
5 C 0.422475  
6 C -0.293067  
7 C -0.338628  
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 -0.076879  
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 29.2206 0.1451
2 A 59.0528 1.5030
3 A 75.4136 3.5212
4 A 105.7101 7.9446
5 A 153.9472 2.7430
6 A 167.6600 1.0876
7 A 198.2299 0.6032
8 A 238.4835 0.6469
9 A 245.7580 0.0529
10 A 281.5744 0.8767
11 A 335.8624 0.5338
12 A 348.6741 1.3195
13 A 406.1150 5.7139
14 A 448.6386 3.1675
15 A 460.6770 2.0964
16 A 571.8588 12.7884
17 A 600.8410 5.2821
18 A 638.5857 9.2236
19 A 648.5950 2.7331
20 A 692.9870 1.6583
21 A 732.8892 4.1714
22 A 748.6460 0.4414
23 A 807.2597 23.9774
24 A 820.5241 46.6483
25 A 835.3299 4.6550
26 A 869.0000 9.5300
27 A 889.4954 23.9628
28 A 923.1065 30.9144
29 A 929.0606 4.2522
30 A 949.6145 20.3341
31 A 957.3018 25.0422
32 A 966.9450 8.5176
33 A 982.7923 11.4639
34 A 1049.4771 38.0856
35 A 1059.3470 136.0586
36 A 1068.2043 133.7696
37 A 1113.4206 29.1299
38 A 1122.9634 21.9463
39 A 1140.8698 8.1628
40 A 1146.9971 3.8859
41 A 1163.4085 8.8619
42 A 1183.5416 51.0205
43 A 1202.1428 6.4762
44 A 1217.3562 17.7197
45 A 1224.6401 16.6839
46 A 1237.3529 16.6994
47 A 1272.2179 228.1412
48 A 1276.5203 151.6993
49 A 1282.5776 4.7395
50 A 1323.4397 5.1351
51 A 1363.1759 10.1578
52 A 1372.9847 10.2051
53 A 1386.1958 2.6505
54 A 1426.2324 21.8276
55 A 1432.5358 111.5713
56 A 1457.4774 32.8348
57 A 1475.0867 65.6237
58 A 1493.0047 10.3449
59 A 1501.8387 7.3652
60 A 1513.7542 6.4507
61 A 1522.7556 145.0331
62 A 1529.0637 0.8698
63 A 1541.4310 7.7309
64 A 1643.6054 5.0822
65 A 1664.7645 2.9495
66 A 2869.9136 64.8732
67 A 2914.1597 47.9326
68 A 2924.8020 148.5189
69 A 3001.9884 119.8856
70 A 3027.0611 63.7348
71 A 3064.1058 39.5978
72 A 3065.3409 31.2554
73 A 3074.2337 38.5053
74 A 3104.5700 37.1030
75 A 3105.1880 16.4460
76 A 3169.5306 6.5521
77 A 3199.2576 4.5140
78 A 3208.6485 0.8807
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE