WebMO Job Summary

385381: C11H13O3N piperonal O-NMe acetal conformer 2, 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 -707.583419651 Hartree
ZPE 0.228427 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -707.342230 Hartree
Enthalpy -707.341286 Hartree
Free Energy -707.395474 Hartree
Cv 48.926 cal/mol-K
Entropy 114.048 cal/mol-K
Dipole Moment 1.3245 Debye
Server class (386964)
CPU time 34218.5 sec

Geometry Sequence Energies

Step Energy (au)  
0 -707.516062414  
1 -707.558637833  
2 -707.571059977  
3 -707.573805727  
4 -707.576464285  
5 -707.578048757  
6 -707.580312323  
7 -707.581396557  
8 -707.582513249  
9 -707.582856342  
10 -707.583084386  
11 -707.583277249  
12 -707.583345258  
13 -707.583380314  
14 -707.583412832  
15 -707.583418588  
16 -707.583419322  
17 -707.583419580  
18 -707.583419701  
19 -707.583419651  
20 -707.583419651  
21 -707.583419651  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.68138 0.05608479984
b 0.30237 0.01008597755
c 0.30113 0.01004461560

Partial Charges

Atom Symbol Charge
1 C -0.168199  
2 C 0.562123  
3 C -0.567390  
4 C 0.274447  
5 C 0.450080  
6 C -0.316971  
7 C -0.185957  
8 H 0.108580  
9 H 0.097860  
10 O -0.466002  
11 C 0.216802  
12 O -0.466833  
13 H 0.125868  
14 H 0.117299  
15 H 0.096792  
16 O -0.307891  
17 C 0.038678  
18 C -0.065161  
19 N -0.084648  
20 C -0.304512  
21 H 0.137284  
22 H 0.123628  
23 H 0.110445  
24 H 0.109303  
25 H 0.089164  
26 H 0.109296  
27 H 0.105897  
28 H 0.060020  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 23.0318 0.5109
2 A 60.4677 1.5477
3 A 81.4976 4.1093
4 A 118.3439 7.1952
5 A 160.1305 1.1085
6 A 172.0009 2.0290
7 A 201.0379 1.0587
8 A 238.5700 0.4889
9 A 241.9120 0.4630
10 A 259.6178 1.6467
11 A 336.8425 0.5592
12 A 350.9298 1.1064
13 A 413.6633 4.6222
14 A 434.6114 8.8227
15 A 448.3817 2.2374
16 A 577.9090 10.6925
17 A 594.6352 5.8788
18 A 642.4683 1.4018
19 A 673.1480 4.8378
20 A 690.5269 1.8442
21 A 733.5784 3.6160
22 A 752.4866 1.0767
23 A 814.5637 13.7798
24 A 823.0941 14.3994
25 A 829.5686 41.2884
26 A 868.6114 15.6175
27 A 882.3159 24.5999
28 A 906.4842 20.1552
29 A 944.5516 22.5122
30 A 948.0189 42.3386
31 A 950.4590 29.1720
32 A 968.8181 13.0605
33 A 988.7682 5.3726
34 A 1052.2703 39.8709
35 A 1058.0431 181.8252
36 A 1071.7385 84.0630
37 A 1111.2748 26.8252
38 A 1123.8645 14.4568
39 A 1142.2160 10.1428
40 A 1149.5208 0.1628
41 A 1163.0959 8.2934
42 A 1183.8344 53.1614
43 A 1200.2048 6.6082
44 A 1218.5055 12.8843
45 A 1225.5289 9.9207
46 A 1235.9317 13.1487
47 A 1271.6230 282.3532
48 A 1277.8011 31.3823
49 A 1297.9782 46.4612
50 A 1325.3509 4.2936
51 A 1360.6009 111.9714
52 A 1373.4875 10.8805
53 A 1386.0162 5.3474
54 A 1415.5393 5.9013
55 A 1425.0109 2.5126
56 A 1456.4604 3.6801
57 A 1479.2168 135.2068
58 A 1493.5857 15.5369
59 A 1501.7414 4.8416
60 A 1513.8132 12.7814
61 A 1525.7648 117.1508
62 A 1529.1698 7.9766
63 A 1540.7488 18.5885
64 A 1641.3112 6.9540
65 A 1662.2847 3.1976
66 A 2862.6214 69.2888
67 A 2914.2928 48.5174
68 A 2925.1089 143.7127
69 A 2999.8625 122.7832
70 A 3026.3486 64.7126
71 A 3064.3832 38.9306
72 A 3065.6429 32.4401
73 A 3074.1902 38.5465
74 A 3105.3922 19.6767
75 A 3109.6936 32.8279
76 A 3184.7755 2.9429
77 A 3189.1012 2.1530
78 A 3201.8526 3.1585
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

FRICTION IS A DRAG, AND ENTROPY AIN'T WHAT IT USED TO BE.