WebMO Job Summary

385374: C11H13O3N piperonal O-NMe acetal 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
Method B3LYP
Stoichiometry C11H13NO3
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -707.58013862 Hartree
ZPE 0.228941 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -707.338511 Hartree
Enthalpy -707.337567 Hartree
Free Energy -707.391196 Hartree
Cv 48.923 cal/mol-K
Entropy 112.873 cal/mol-K
Dipole Moment 0.8542 Debye
Server class (386957)
CPU time 19516.7 sec

Geometry Sequence Energies

Step Energy (au)  
0 -707.578797007  
1 -707.580111861  
2 -707.580134350  
3 -707.580137363  
4 -707.580137895  
5 -707.580138192  
6 -707.580138455  
7 -707.580138620  
8 -707.580138620  
9 -707.580138620  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.76059 0.05872696104
b 0.32013 0.01067838738
c 0.29655 0.00989184324

Partial Charges

Atom Symbol Charge
1 C -0.049238  
2 C 0.624773  
3 C -0.420777  
4 C 0.202420  
5 C 0.386192  
6 C -0.276448  
7 C -0.388865  
8 H 0.115330  
9 H 0.097450  
10 O -0.469778  
11 C 0.192923  
12 O -0.466733  
13 H 0.126815  
14 H 0.117462  
15 H 0.108174  
16 O -0.392434  
17 C 0.140721  
18 C -0.172202  
19 N -0.052048  
20 C -0.316518  
21 H 0.118311  
22 H 0.140876  
23 H 0.127768  
24 H 0.100291  
25 H 0.106938  
26 H 0.103292  
27 H 0.098095  
28 H 0.097208  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 34.6905 0.2891
2 A 64.0821 3.2292
3 A 90.4666 0.6038
4 A 112.4907 6.9913
5 A 139.6384 0.5114
6 A 174.6076 5.1424
7 A 205.1864 0.9411
8 A 221.3685 0.3069
9 A 252.5822 0.4545
10 A 283.3985 0.1666
11 A 340.4062 5.6455
12 A 354.4507 0.8572
13 A 421.5923 3.2878
14 A 429.1338 4.9681
15 A 479.7977 7.8076
16 A 577.3345 6.6537
17 A 615.4186 3.3155
18 A 671.0556 3.4673
19 A 695.4131 5.7913
20 A 725.5665 4.8728
21 A 734.2998 5.0341
22 A 747.1007 0.2824
23 A 805.9871 38.0418
24 A 821.4311 3.2856
25 A 823.0051 22.4669
26 A 848.2270 11.2730
27 A 875.0152 7.7388
28 A 891.6563 23.2017
29 A 909.5819 28.8421
30 A 930.7795 39.3635
31 A 949.2582 36.8832
32 A 954.8157 14.7027
33 A 983.5132 19.4852
34 A 1016.7856 10.3358
35 A 1037.0026 136.8783
36 A 1059.0915 140.1878
37 A 1068.9817 33.4922
38 A 1117.6597 37.3877
39 A 1141.8871 9.1924
40 A 1148.6980 0.5526
41 A 1157.5663 10.6291
42 A 1173.7015 6.3153
43 A 1204.5749 2.0560
44 A 1210.1925 1.7205
45 A 1222.1453 5.0424
46 A 1225.9157 6.2190
47 A 1263.4604 301.5879
48 A 1287.3864 10.2872
49 A 1301.3029 9.4704
50 A 1333.3808 2.7056
51 A 1359.6293 28.0977
52 A 1361.6441 3.9633
53 A 1387.2332 49.8183
54 A 1414.2083 20.6627
55 A 1425.8839 2.6958
56 A 1453.3723 6.7385
57 A 1469.8520 125.5657
58 A 1493.4435 12.8757
59 A 1504.6923 14.1547
60 A 1509.1617 10.7658
61 A 1525.1298 153.6689
62 A 1531.3465 1.1469
63 A 1541.1650 12.4945
64 A 1644.8380 5.0650
65 A 1664.6661 0.0609
66 A 2961.4095 50.8555
67 A 2978.3125 40.6271
68 A 3000.9343 126.1250
69 A 3023.3284 71.8830
70 A 3039.2121 33.3356
71 A 3060.2433 50.7093
72 A 3076.2010 24.9698
73 A 3106.8056 33.1027
74 A 3110.5245 21.5755
75 A 3120.0491 25.3474
76 A 3190.6493 1.4097
77 A 3193.7595 2.6913
78 A 3212.7073 1.3529
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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