WebMO Job Summary

385208: C7H13O2N ethyl (E)-3-(dimethylamino)acrylate C1, 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 C7H13NO2
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -479.925245392 Hartree
ZPE 0.196375 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -479.716712 Hartree
Enthalpy -479.715768 Hartree
Free Energy -479.767822 Hartree
Cv 41.862 cal/mol-K
Entropy 109.557 cal/mol-K
Dipole Moment 3.8581 Debye
Server class (386791)
CPU time 10891.2 sec

Geometry Sequence Energies

Step Energy (au)  
0 -479.922174609  
1 -479.924291968  
2 -479.924181313  
3 -479.924468979  
4 -479.924905170  
5 -479.925152667  
6 -479.925216865  
7 -479.925200800  
8 -479.925239809  
9 -479.925243441  
10 -479.925244173  
11 -479.925245100  
12 -479.925245257  
13 -479.925245349  
14 -479.925245392  
15 -479.925245392  
16 -479.925245392  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.90316 0.13019540338
b 0.48228 0.01608712918
c 0.43463 0.01449769627

Partial Charges

Atom Symbol Charge
1 C 0.187031  
2 O -0.452511  
3 C 0.302475  
4 C -0.079626  
5 C 0.066235  
6 N 0.042223  
7 C -0.308984  
8 H 0.124397  
9 H 0.123427  
10 H 0.127050  
11 C -0.309542  
12 H 0.133714  
13 H 0.131756  
14 H 0.119944  
15 H 0.116066  
16 H 0.074889  
17 O -0.512795  
18 C -0.493514  
19 H 0.122446  
20 H 0.119846  
21 H 0.119839  
22 H 0.123030  
23 H 0.122605  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 41.2173 1.5120
2 A 73.5170 4.0369
3 A 86.9992 1.6216
4 A 90.8100 0.4886
5 A 118.4951 7.7864
6 A 149.7372 0.8101
7 A 185.7631 0.1500
8 A 208.5869 2.2047
9 A 228.9753 6.8572
10 A 265.8146 1.4242
11 A 279.6111 0.6331
12 A 343.2397 11.6349
13 A 364.5235 1.3262
14 A 398.9263 4.4789
15 A 472.3324 1.0272
16 A 569.8307 0.5222
17 A 743.0451 1.4747
18 A 750.5928 1.8035
19 A 810.3886 13.2090
20 A 820.6688 33.4556
21 A 855.7936 10.7271
22 A 900.0149 0.6862
23 A 999.0202 21.7189
24 A 1003.5289 16.3833
25 A 1060.8226 50.6861
26 A 1082.0933 11.7493
27 A 1112.4121 545.4441
28 A 1124.7003 22.5429
29 A 1135.0766 11.0321
30 A 1159.6971 94.4855
31 A 1178.3612 32.0070
32 A 1178.5490 236.8091
33 A 1252.6983 233.3343
34 A 1293.7898 0.6819
35 A 1329.9876 11.8549
36 A 1368.2711 167.8540
37 A 1396.2117 25.4234
38 A 1419.5786 8.9351
39 A 1434.1684 3.2386
40 A 1453.7104 5.7873
41 A 1474.2663 58.7838
42 A 1483.8361 15.5738
43 A 1486.7891 6.4819
44 A 1488.9490 15.5264
45 A 1498.7699 3.2838
46 A 1510.5253 4.0556
47 A 1519.1588 8.7809
48 A 1528.8078 7.5930
49 A 1658.5283 805.0627
50 A 1733.4223 222.0992
51 A 2986.4235 54.5122
52 A 2991.5683 101.6273
53 A 3032.3872 23.9769
54 A 3044.2010 19.2508
55 A 3058.5877 33.4457
56 A 3071.2160 22.6880
57 A 3075.1046 3.7048
58 A 3095.7884 30.4459
59 A 3105.7993 41.6598
60 A 3113.4347 10.9991
61 A 3119.4417 14.8564
62 A 3168.2477 1.0386
63 A 3211.8654 6.5618
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

AN AIRPLANE IS A COLLECTION OF SPARE PARTS FLYING IN CLOSE FORMATION.