WebMO Job Summary

385255: C7H13O2N ethyl (Z)-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 -479.91612477 Hartree
ZPE 0.196656 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -479.707303 Hartree
Enthalpy -479.706359 Hartree
Free Energy -479.759753 Hartree
Cv 41.604 cal/mol-K
Entropy 112.376 cal/mol-K
Dipole Moment 2.7916 Debye
Server class (386838)
CPU time 15871.4 sec

Geometry Sequence Energies

Step Energy (au)  
0 -479.898116718  
1 -479.905657103  
2 -479.913748946  
3 -479.914327047  
4 -479.914450412  
5 -479.915619960  
6 -479.915904003  
7 -479.915883277  
8 -479.916017957  
9 -479.916045993  
10 -479.916067142  
11 -479.916077497  
12 -479.916095896  
13 -479.916112776  
14 -479.916119685  
15 -479.916121456  
16 -479.916122885  
17 -479.916123854  
18 -479.916124499  
19 -479.916124662  
20 -479.916124753  
21 -479.916124771  
22 -479.916124775  
23 -479.916124770  
24 -479.916124770  
25 -479.916124770  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.43245 0.14785061738
b 0.51696 0.01724392947
c 0.46910 0.01564749171

Partial Charges

Atom Symbol Charge
1 C 0.172074  
2 O -0.430454  
3 C 0.521024  
4 C -0.189946  
5 C -0.049656  
6 N 0.068830  
7 C -0.294218  
8 H 0.115186  
9 H 0.126573  
10 H 0.124523  
11 C -0.339427  
12 H 0.205255  
13 H 0.109687  
14 H 0.104491  
15 H 0.078267  
16 H 0.086083  
17 O -0.523033  
18 C -0.493761  
19 H 0.122585  
20 H 0.120976  
21 H 0.121171  
22 H 0.121634  
23 H 0.122135  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 12.1692 2.2861
2 A 47.2684 0.5932
3 A 68.0820 1.3541
4 A 98.3194 1.5040
5 A 119.1159 2.3715
6 A 146.7724 2.3566
7 A 171.3380 0.4342
8 A 233.0495 5.5575
9 A 256.3165 0.4927
10 A 262.5837 4.1302
11 A 279.9137 4.7340
12 A 341.6804 5.4855
13 A 414.9506 9.8752
14 A 427.3846 4.3737
15 A 452.1157 2.5298
16 A 649.8980 0.7356
17 A 733.3613 7.6173
18 A 759.4052 2.9724
19 A 800.8608 41.1346
20 A 815.6258 4.2222
21 A 838.4822 13.1719
22 A 912.1760 0.1270
23 A 962.0465 0.4733
24 A 979.8183 1.6045
25 A 1050.2754 11.2220
26 A 1087.1304 74.5103
27 A 1106.1094 431.0961
28 A 1131.3764 0.1843
29 A 1134.8200 7.8494
30 A 1174.2856 137.7112
31 A 1178.0712 92.0523
32 A 1179.2783 450.2991
33 A 1243.6134 19.4551
34 A 1294.0122 0.7242
35 A 1306.8886 0.9418
36 A 1393.2238 5.8909
37 A 1421.1949 16.7217
38 A 1443.3154 93.7430
39 A 1460.7668 49.6343
40 A 1475.1514 2.1147
41 A 1480.0722 7.2262
42 A 1486.7264 6.7579
43 A 1498.3727 48.4271
44 A 1498.9902 19.5540
45 A 1509.4138 39.0761
46 A 1512.4839 17.4865
47 A 1519.6595 2.8951
48 A 1540.6680 32.9890
49 A 1650.6087 664.3554
50 A 1718.6629 334.5771
51 A 2993.7920 40.3775
52 A 3000.9131 154.2929
53 A 3032.7800 24.4920
54 A 3042.1965 18.6165
55 A 3043.1898 72.3848
56 A 3046.6271 2.1820
57 A 3073.4344 5.2411
58 A 3096.1186 29.3397
59 A 3105.9051 40.3530
60 A 3121.1042 8.8366
61 A 3144.6248 15.3501
62 A 3151.1320 44.1921
63 A 3192.2930 3.6400
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

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