WebMO Job Summary

672879: C11H12O2 UW Bootcamp anti-ethyl trans-cinnamate, Optimize + Vib Freq - Gaussian

Calculated Quantities

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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 -577.012472196 Hartree
ZPE 0.203992 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -576.795991 Hartree
Enthalpy -576.795046 Hartree
Free Energy -576.849480 Hartree
Cv 45.740 cal/mol-K
Entropy 114.564 cal/mol-K
Dipole Moment 5.1062 Debye
Server batch (686216)
CPU time 21999.3 sec

Geometry Sequence Energies

Step Energy  
0 -576.975264453  
1 -577.007338103  
2 -577.011788818  
3 -577.012434363  
4 -577.012466089  
5 -577.012472196  
6 -577.012472196  
7 -577.012472196  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.98282 0.06613975592
b 0.31344 0.01045523300
c 0.27158 0.00905893370

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" 16.6309 1.0840
2 A" 63.9705 0.0521
3 A' 70.9365 0.9855
4 A" 77.6599 1.9912
5 A" 117.7757 0.1870
6 A" 142.0174 0.3370
7 A' 186.3158 0.3419
8 A' 243.2295 1.6813
9 A" 255.9698 0.6819
10 A" 273.6919 0.8993
11 A' 297.8913 2.5497
12 A" 410.8030 0.0303
13 A' 430.2078 0.5136
14 A" 492.6092 10.2947
15 A' 565.5911 7.8540
16 A' 569.2726 33.2441
17 A' 635.6772 0.2376
18 A' 653.9945 0.2152
19 A" 691.8618 21.0684
20 A" 715.7224 18.8966
21 A" 781.0166 44.4883
22 A' 832.4919 5.2696
23 A" 834.1094 2.4417
24 A" 847.3598 0.7140
25 A" 882.1462 11.0281
26 A' 900.7609 1.9764
27 A" 932.5939 0.0002
28 A" 978.7833 0.0035
29 A' 984.2848 6.1068
30 A" 998.1409 0.8090
31 A' 1019.3071 3.0623
32 A" 1027.1941 22.9245
33 A' 1048.6726 0.5466
34 A' 1068.1637 41.9771
35 A' 1104.4598 26.0100
36 A' 1125.3506 196.6576
37 A" 1174.5318 3.6273
38 A' 1184.7837 439.2353
39 A' 1185.9017 112.3334
40 A' 1206.1691 5.2202
41 A' 1230.8818 5.0250
42 A' 1308.1275 63.0430
43 A" 1308.6153 0.5068
44 A' 1347.2643 40.6205
45 A' 1362.3915 108.5711
46 A' 1368.4584 36.0473
47 A' 1400.7622 5.9696
48 A' 1422.6286 10.9836
49 A' 1484.7972 18.6016
50 A" 1484.9633 7.1253
51 A' 1500.5064 4.3325
52 A' 1519.4910 3.7924
53 A' 1532.0202 8.4567
54 A' 1613.0907 18.8280
55 A' 1637.3655 28.6848
56 A' 1663.5675 288.9756
57 A' 1765.4876 301.7321
58 A' 3016.1298 27.5287
59 A' 3037.7310 21.0961
60 A" 3058.3219 17.7529
61 A' 3102.3984 19.9378
62 A" 3113.8955 24.9023
63 A' 3152.1270 0.2959
64 A' 3162.0113 2.6114
65 A' 3166.8511 0.0033
66 A' 3175.2469 7.4536
67 A' 3182.7099 20.0851
68 A' 3190.5006 11.4102
69 A' 3205.6070 9.1196
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE HURRIEDER I GO, THE BEHINDER I GET.