WebMO Job Summary

385254: C7H13O2N ethyl (E)-3-(dimethylamino)acrylate Cs, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C7H13NO2
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -479.924975951 Hartree
ZPE 0.196074 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -479.717404 Hartree
Enthalpy -479.716459 Hartree
Free Energy -479.767052 Hartree
Cv 39.987 cal/mol-K
Entropy 106.482 cal/mol-K
Dipole Moment 4.0757 Debye
Server class (386837)
CPU time 5030.5 sec

Geometry Sequence Energies

Step Energy (au)  
0 -479.866950340  
1 -479.909301260  
2 -479.924256906  
3 -479.924889657  
4 -479.924972979  
5 -479.924975951  
6 -479.924975951  
7 -479.924975951  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.91654 0.13064171214
b 0.48222 0.01608512780
c 0.43401 0.01447701530

Partial Charges

Atom Symbol Charge
1 C 0.187108  
2 C -0.494584  
3 H 0.122073  
4 H 0.119524  
5 H 0.119524  
6 O -0.453941  
7 C 0.272301  
8 C -0.100416  
9 C 0.107452  
10 N 0.054110  
11 C -0.305743  
12 H 0.124691  
13 H 0.128949  
14 H 0.128949  
15 C -0.320183  
16 H 0.124856  
17 H 0.132454  
18 H 0.132454  
19 H 0.115985  
20 H 0.076101  
21 O -0.516499  
22 H 0.122417  
23 H 0.122417  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" -85.2991 0.6347
2 A" 44.3584 0.8728
3 A" 78.6844 4.0341
4 A' 89.0685 2.0126
5 A" 90.3022 0.0468
6 A" 136.0833 0.3178
7 A" 178.5460 0.0370
8 A' 206.5556 5.2021
9 A" 230.2101 1.1576
10 A' 265.8792 0.7051
11 A" 267.5618 1.2360
12 A' 344.5692 8.2154
13 A" 362.7812 1.0535
14 A' 396.7318 3.8883
15 A' 467.2760 1.0447
16 A' 571.3643 0.7043
17 A" 742.6513 0.0833
18 A' 748.0690 1.8420
19 A" 808.3702 27.1429
20 A" 816.9563 20.9647
21 A' 855.5043 9.1089
22 A' 900.3706 0.4036
23 A" 998.5643 18.0027
24 A' 1003.5756 6.9334
25 A' 1061.6385 50.6870
26 A' 1083.4366 22.3552
27 A' 1113.6984 529.9386
28 A" 1128.1857 0.3501
29 A' 1134.9727 8.8740
30 A" 1159.6132 0.5527
31 A' 1175.1690 369.1187
32 A" 1178.4463 2.9215
33 A' 1260.2290 258.8256
34 A" 1293.7567 0.6643
35 A' 1328.1733 6.0718
36 A' 1369.1510 160.6733
37 A' 1396.6367 24.6925
38 A' 1420.4211 7.6341
39 A' 1438.1755 5.0829
40 A' 1457.1038 15.5339
41 A' 1476.5983 68.8107
42 A" 1480.7899 17.2391
43 A" 1486.7052 6.7936
44 A" 1489.8945 0.2141
45 A' 1498.7967 3.3157
46 A' 1516.7420 1.3307
47 A' 1519.3613 11.1833
48 A' 1527.8075 10.2653
49 A' 1657.7445 858.9612
50 A' 1731.8351 223.2254
51 A' 3000.3834 68.9742
52 A' 3007.8397 72.4438
53 A' 3032.2283 24.0090
54 A" 3042.6416 48.5054
55 A' 3043.2074 19.5661
56 A" 3048.5667 13.9012
57 A" 3074.0622 4.2157
58 A' 3095.6360 30.7452
59 A" 3105.4043 41.7962
60 A' 3120.7722 6.4883
61 A' 3124.5022 17.5305
62 A' 3171.3760 1.0735
63 A' 3210.6694 6.5173
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

Sometimes the fool who rushes in gets the job done. -- Al Bernstein