WebMO Job Summary

385316: C7H13O2N ethyl (E)-3-(dimethylamino)acrylate C1 (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) Temperature=298
Method B3LYP
Stoichiometry C7H13NO2
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -479.934356274 Hartree
ZPE 0.196046 Hartree
Conditions 298.000K, 1.00000 atm
Internal Energy -479.726071 Hartree
Enthalpy -479.725127 Hartree
Free Energy -479.777539 Hartree
Cv 41.975 cal/mol-K
Entropy 110.365 cal/mol-K
Dipole Moment 5.3644 Debye
Server class (386899)
CPU time 11488.4 sec

Geometry Sequence Energies

Step Energy (au)  
0 -479.933936694  
1 -479.934217573  
2 -479.934285623  
3 -479.934265304  
4 -479.934292317  
5 -479.934319413  
6 -479.934338073  
7 -479.934346770  
8 -479.934350844  
9 -479.934353393  
10 -479.934354420  
11 -479.934355272  
12 -479.934356193  
13 -479.934356274  
14 -479.934356274  
15 -479.934356274  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.88037 0.12943521081
b 0.48173 0.01606878316
c 0.43345 0.01445833571

Partial Charges

Atom Symbol Charge
1 C 0.183927  
2 O -0.476997  
3 C 0.352192  
4 C -0.123787  
5 C 0.087364  
6 N 0.051334  
7 C -0.318266  
8 H 0.132356  
9 H 0.139046  
10 H 0.139864  
11 C -0.323057  
12 H 0.138521  
13 H 0.141019  
14 H 0.138184  
15 H 0.122022  
16 H 0.089311  
17 O -0.593431  
18 C -0.511785  
19 H 0.133214  
20 H 0.124283  
21 H 0.124220  
22 H 0.125207  
23 H 0.125258  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 39.5262 3.8096
2 A 72.3890 3.5753
3 A 83.4452 4.8558
4 A 87.9596 1.9020
5 A 101.5218 3.3919
6 A 134.3959 1.8878
7 A 179.2895 0.1691
8 A 208.2359 6.5559
9 A 234.4398 7.3139
10 A 266.4158 2.0081
11 A 275.6634 0.7008
12 A 343.4895 12.1606
13 A 371.5045 2.3705
14 A 398.6432 5.7790
15 A 469.0842 1.6933
16 A 572.7728 0.4107
17 A 741.8289 2.4748
18 A 746.6160 2.3010
19 A 800.2736 83.9932
20 A 816.0503 2.1843
21 A 851.6037 16.8656
22 A 897.0828 0.7181
23 A 998.3419 30.1066
24 A 1003.8445 28.1327
25 A 1053.1752 163.0739
26 A 1079.4005 19.3092
27 A 1107.4207 990.5733
28 A 1123.8298 12.2811
29 A 1131.8873 20.6372
30 A 1159.2689 92.3870
31 A 1172.4992 319.7026
32 A 1175.0109 5.0864
33 A 1247.4575 237.8747
34 A 1292.4353 0.9745
35 A 1318.0947 10.5208
36 A 1367.1117 262.4743
37 A 1395.4364 45.7425
38 A 1415.9678 8.1500
39 A 1439.4265 24.9910
40 A 1453.6597 25.1284
41 A 1470.3881 131.0513
42 A 1476.7902 18.2484
43 A 1478.8674 9.2778
44 A 1483.5533 13.0801
45 A 1488.1594 3.5144
46 A 1503.8039 1.7869
47 A 1513.2368 17.2016
48 A 1524.9091 13.1892
49 A 1625.3606 1375.5464
50 A 1693.1016 376.5009
51 A 3008.9732 52.0408
52 A 3014.8165 120.4815
53 A 3032.8969 27.1768
54 A 3045.4914 32.6117
55 A 3068.8169 45.7404
56 A 3075.3907 21.0250
57 A 3078.0636 4.7536
58 A 3097.7365 39.1255
59 A 3105.0173 64.9642
60 A 3127.6367 7.0799
61 A 3130.0743 24.2452
62 A 3173.6877 1.9186
63 A 3210.9003 6.2954
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

REFRAIN FROM ILLUSIONS, INSIST ON WORK AND NOT WORDS, PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH. LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850