WebMO Job Summary

124569: trans-Ethyl cinnamate, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry C11H12O2
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -577.025698372 Hartree
ZPE 0.204181 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -576.809048 Hartree
Enthalpy -576.808104 Hartree
Free Energy -576.862383 Hartree
Cv 45.621 cal/mol-K
Entropy 114.239 cal/mol-K
Dipole Moment 2.1042 Debye
Server batch (127008)
CPU time 18758.8 sec

Geometry Sequence Energies

Step Energy  
0 -576.983761740  
1 -577.020350550  
2 -577.025293008  
3 -577.025646281  
4 -577.025695558  
5 -577.025698372  
6 -577.025698372  
7 -577.025698372  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.82343 0.09417948733
b 0.27293 0.00910396485
c 0.24964 0.00832709407

Partial Charges

Atom Symbol Charge
1 C 0.174694  
2 O -0.436360  
3 C 0.407843  
4 C -0.203728  
5 C 0.100881  
6 C 0.732017  
7 C -0.012838  
8 C -0.196687  
9 C -0.061467  
10 C -0.444109  
11 C -0.365261  
12 H 0.086135  
13 H 0.087441  
14 H 0.088955  
15 H 0.088110  
16 H 0.092470  
17 H 0.126665  
18 H 0.088933  
19 O -0.478241  
20 C -0.505448  
21 H 0.126866  
22 H 0.123128  
23 H 0.123128  
24 H 0.128435  
25 H 0.128435  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" 21.6359 0.6311
2 A" 59.6546 0.4102
3 A' 67.5295 0.4656
4 A" 67.6255 0.3898
5 A" 100.0150 1.0278
6 A' 180.3916 2.5976
7 A" 185.7583 1.0847
8 A' 233.3966 0.3128
9 A" 262.8881 0.1245
10 A" 283.6682 1.7488
11 A' 317.6456 11.2721
12 A' 387.4831 4.5910
13 A" 409.8942 0.0414
14 A" 498.1468 10.5895
15 A' 515.0251 3.0129
16 A' 585.2851 19.3234
17 A' 635.9730 0.1403
18 A" 694.8737 25.9640
19 A" 723.7768 17.0306
20 A' 750.2190 1.7820
21 A" 784.3348 39.2912
22 A" 812.3970 0.0321
23 A' 847.9336 4.6020
24 A" 849.2390 0.3706
25 A" 895.8845 11.9029
26 A' 898.0865 7.1180
27 A" 933.9209 0.0529
28 A" 979.6249 0.0006
29 A' 989.9336 3.8596
30 A" 997.6989 1.0795
31 A' 1019.4544 1.1505
32 A" 1026.5262 29.0513
33 A' 1047.4201 30.8838
34 A' 1053.2323 40.1609
35 A' 1103.5914 8.4481
36 A' 1136.0021 5.6245
37 A" 1178.0564 3.1622
38 A' 1183.7596 610.6780
39 A' 1185.6329 141.2187
40 A' 1205.4155 12.9391
41 A' 1227.5599 23.6831
42 A" 1295.5443 0.9056
43 A' 1308.6020 86.2879
44 A' 1342.0201 115.0330
45 A' 1349.2975 66.6511
46 A' 1369.0109 26.0941
47 A' 1399.8112 11.5841
48 A' 1425.8276 4.5437
49 A' 1485.1093 17.2141
50 A" 1487.7043 7.1025
51 A' 1498.0849 2.9243
52 A' 1517.3889 6.7951
53 A' 1532.0789 9.2050
54 A' 1613.7751 12.0163
55 A' 1638.1325 10.7868
56 A' 1678.0379 263.0104
57 A' 1752.9548 228.1868
58 A' 3035.4429 21.6603
59 A' 3049.4006 15.2650
60 A" 3081.4398 1.9637
61 A' 3099.5388 26.5224
62 A" 3110.1719 36.8730
63 A' 3147.9122 0.3678
64 A' 3161.5292 3.0766
65 A' 3167.1297 0.0064
66 A' 3175.7255 10.5362
67 A' 3183.0919 17.6169
68 A' 3190.1651 7.1208
69 A' 3193.6619 12.3034
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL. -- ST. BERNARD OF CLAIRVAUX