WebMO Job Summary

385325: C7H13O2N ethyl (E)-3-(dimethylamino)acrylate C1 enol (THF,298), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Tetrahydrofuran)
Method B3LYP
Stoichiometry C7H13NO2
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -479.849355289 Hartree
ZPE 0.194096 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -479.642459 Hartree
Enthalpy -479.641515 Hartree
Free Energy -479.695861 Hartree
Cv 43.886 cal/mol-K
Entropy 114.382 cal/mol-K
Dipole Moment 2.5165 Debye
Server class (386908)
CPU time 32254.5 sec

Geometry Sequence Energies

Step Energy (au)  
0 -479.796339177  
1 -479.824717070  
2 -479.828907820  
3 -479.829094941  
4 -479.829169834  
5 -479.829673284  
6 -479.829454482  
7 -479.829244920  
8 -479.828312651  
9 -479.830199656  
10 -479.826857310  
11 -479.826576240  
12 -479.822982375  
13 -479.830598725  
14 -479.833317442  
15 -479.834467142  
16 -479.836951098  
17 -479.839964155  
18 -479.840258830  
19 -479.844542713  
20 -479.846323134  
21 -479.840666432  
22 -479.847837657  
23 -479.848242564  
24 -479.848861039  
25 -479.849214262  
26 -479.849271313  
27 -479.849309403  
28 -479.849336853  
29 -479.849343941  
30 -479.849345957  
31 -479.849347014  
32 -479.849347684  
33 -479.849348589  
34 -479.849349028  
35 -479.849349578  
36 -479.849350339  
37 -479.849351493  
38 -479.849352937  
39 -479.849354187  
40 -479.849354879  
41 -479.849355162  
42 -479.849355289  
43 -479.849355289  
44 -479.849355289  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.35059 0.07840724265
b 0.56468 0.01883569733
c 0.51632 0.01722258136

Partial Charges

Atom Symbol Charge
1 C 0.035930  
2 O -0.452499  
3 C 0.099760  
4 C 0.180751  
5 C -0.188209  
6 N -0.026034  
7 C -0.281767  
8 H 0.125775  
9 H 0.127869  
10 H 0.123631  
11 C -0.295613  
12 H 0.136252  
13 H 0.120150  
14 H 0.125804  
15 H 0.115029  
16 O -0.455899  
17 H 0.302551  
18 C -0.425972  
19 H 0.133091  
20 H 0.125778  
21 H 0.128233  
22 H 0.120820  
23 H 0.124565  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 26.3501 5.8763
2 A 40.1919 1.9007
3 A 66.3637 2.6843
4 A 79.3237 3.3133
5 A 93.4854 5.3460
6 A 158.6617 11.1446
7 A 186.1557 1.8184
8 A 206.4772 10.0621
9 A 223.7765 9.1897
10 A 244.7643 0.9689
11 A 319.0816 128.7084
12 A 335.2939 7.5357
13 A 345.7973 6.4318
14 A 372.3459 1.7682
15 A 413.9950 93.3013
16 A 471.9184 27.3276
17 A 557.9224 23.8714
18 A 596.3374 12.1210
19 A 699.4697 7.9769
20 A 817.9561 48.3571
21 A 820.4816 9.3370
22 A 845.5811 34.6473
23 A 899.3620 103.6473
24 A 911.9707 38.6184
25 A 1029.0066 125.0489
26 A 1061.0450 666.9104
27 A 1072.9508 11.2761
28 A 1103.9811 313.3459
29 A 1119.7604 3.1094
30 A 1133.0075 47.7063
31 A 1163.7201 40.1329
32 A 1173.2979 24.3231
33 A 1188.2348 277.2618
34 A 1238.2987 41.5414
35 A 1294.5216 2.6634
36 A 1327.8874 266.6697
37 A 1366.0029 64.1478
38 A 1398.6372 3.0206
39 A 1416.4844 12.2362
40 A 1444.7484 0.9606
41 A 1462.0446 11.9207
42 A 1473.8959 7.1356
43 A 1475.8557 9.5606
44 A 1479.7780 24.7011
45 A 1490.1979 4.3836
46 A 1491.5582 41.5976
47 A 1507.4054 9.6303
48 A 1516.9908 2.0236
49 A 1548.5138 59.8835
50 A 2007.3705 1098.5273
51 A 2964.0867 61.3239
52 A 2968.3518 181.4898
53 A 3017.6486 44.2192
54 A 3033.2588 25.5360
55 A 3055.3936 23.9192
56 A 3066.2092 42.7108
57 A 3071.4085 35.2034
58 A 3098.3615 32.9527
59 A 3102.9097 47.5947
60 A 3103.9238 16.4962
61 A 3110.7211 31.5473
62 A 3114.5886 27.7576
63 A 3773.3412 103.8982
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

BULLDOZER: SOMEONE WHO SLEEPS THROUGH SPEECHES.