WebMO Job Summary

385375: C11H13O3N piperonal O-NMe acetal 413 K conformer 1, 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 -707.580138611 Hartree
ZPE 0.228942 Hartree
Conditions 413.000K, 1.00000 atm
Internal Energy -707.327831 Hartree
Enthalpy -707.326523 Hartree
Free Energy -707.413640 Hartree
Cv 67.499 cal/mol-K
Entropy 132.365 cal/mol-K
Dipole Moment 0.8540 Debye
Server class (386958)
CPU time 19766.7 sec

Geometry Sequence Energies

Step Energy (au)  
0 -707.578920793  
1 -707.580112546  
2 -707.580133438  
3 -707.580136479  
4 -707.580137354  
5 -707.580137915  
6 -707.580138346  
7 -707.580138611  
8 -707.580138611  
9 -707.580138611  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.76060 0.05872729460
b 0.32013 0.01067838738
c 0.29655 0.00989184324

Partial Charges

Atom Symbol Charge
1 C -0.049271  
2 C 0.624792  
3 C -0.420730  
4 C 0.202326  
5 C 0.386045  
6 C -0.276364  
7 C -0.388844  
8 H 0.115331  
9 H 0.097453  
10 O -0.469725  
11 C 0.192885  
12 O -0.466694  
13 H 0.126816  
14 H 0.117447  
15 H 0.108175  
16 O -0.392414  
17 C 0.140739  
18 C -0.172195  
19 N -0.052031  
20 C -0.316524  
21 H 0.118312  
22 H 0.140877  
23 H 0.127770  
24 H 0.100290  
25 H 0.106938  
26 H 0.103292  
27 H 0.098094  
28 H 0.097207  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 34.7024 0.2891
2 A 64.0978 3.2209
3 A 90.4848 0.6039
4 A 112.7009 6.9947
5 A 139.6276 0.5120
6 A 174.6272 5.1560
7 A 205.1915 0.9394
8 A 221.3758 0.3076
9 A 252.6170 0.4550
10 A 283.3995 0.1665
11 A 340.4094 5.6498
12 A 354.4663 0.8537
13 A 421.5936 3.2871
14 A 429.1369 4.9682
15 A 479.7989 7.8062
16 A 577.3345 6.6564
17 A 615.4245 3.3164
18 A 671.0522 3.4678
19 A 695.4218 5.7918
20 A 725.5678 4.8720
21 A 734.2972 5.0336
22 A 747.1072 0.2821
23 A 805.9865 38.0407
24 A 821.4260 3.2714
25 A 823.0004 22.4951
26 A 848.2257 11.2749
27 A 875.0117 7.7353
28 A 891.6615 23.1969
29 A 909.5807 28.8434
30 A 930.7808 39.3785
31 A 949.2919 36.7699
32 A 954.8237 14.7944
33 A 983.5157 19.5039
34 A 1016.7857 10.3347
35 A 1037.0025 136.8496
36 A 1059.1146 140.2345
37 A 1068.9815 33.4698
38 A 1117.6521 37.3860
39 A 1141.9363 9.1859
40 A 1148.6993 0.5541
41 A 1157.5666 10.6302
42 A 1173.7016 6.3160
43 A 1204.5968 2.0713
44 A 1210.2072 1.7095
45 A 1222.1761 5.0264
46 A 1225.9211 6.2491
47 A 1263.4384 301.5637
48 A 1287.3867 10.2865
49 A 1301.3032 9.4708
50 A 1333.3803 2.7052
51 A 1359.6292 28.0791
52 A 1361.6432 3.9743
53 A 1387.2307 49.8061
54 A 1414.2071 20.6646
55 A 1425.9058 2.6972
56 A 1453.3727 6.7377
57 A 1469.8497 125.5720
58 A 1493.4436 12.8758
59 A 1504.6928 14.1561
60 A 1509.1616 10.7678
61 A 1525.1170 153.6036
62 A 1531.3467 1.1468
63 A 1541.1708 12.4516
64 A 1644.8403 5.0631
65 A 1664.6626 0.0610
66 A 2961.4104 50.8527
67 A 2978.3112 40.6284
68 A 3000.7484 126.1288
69 A 3023.3261 71.8845
70 A 3039.2193 33.3668
71 A 3060.2489 50.6866
72 A 3076.2020 24.9695
73 A 3106.7207 33.1051
74 A 3110.5249 21.5703
75 A 3120.0478 25.3505
76 A 3190.6441 1.4062
77 A 3193.7701 2.6925
78 A 3212.7086 1.3535
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND.