WebMO Job Summary

262195: C9H8O cinnamaldehyde, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C9H8O
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -423.100798588 Hartree
ZPE 0.142508 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -422.949590 Hartree
Enthalpy -422.948646 Hartree
Free Energy -422.992954 Hartree
Cv 32.167 cal/mol-K
Entropy 93.255 cal/mol-K
Dipole Moment 4.0470 Debye
Server class (263140)
CPU time 4269.4 sec

Geometry Sequence Energies

Step Energy (au)  
0 -423.078904127  
1 -423.099220627  
2 -423.100653067  
3 -423.100795372  
4 -423.100798588  
5 -423.100798588  
6 -423.100798588  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.52364 0.15089238836
b 0.62548 0.02086376703
c 0.54950 0.01832934703

Partial Charges

Atom Symbol Charge
1 C -0.242065  
2 C -0.035329  
3 C -0.397621  
4 C -0.397916  
5 C 1.125569  
6 C -0.122978  
7 H 0.095411  
8 C -0.500099  
9 C 0.146322  
10 C 0.086624  
11 O -0.406731  
12 H 0.081226  
13 H 0.080909  
14 H 0.129307  
15 H 0.085937  
16 H 0.089510  
17 H 0.091147  
18 H 0.090775  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 47.8945 5.5242
2 A" 85.5445 0.1876
3 A' 120.0938 2.6167
4 A" 211.3900 8.1842
5 A' 235.8368 2.4164
6 A" 276.9342 0.1313
7 A" 409.4929 0.0251
8 A' 410.6646 7.2607
9 A" 496.6936 5.7554
10 A' 567.1736 32.4613
11 A' 634.9593 0.1730
12 A" 697.0469 29.9992
13 A' 732.4246 20.3451
14 A" 757.8723 51.1851
15 A" 844.4661 0.4624
16 A" 857.0640 0.6577
17 A' 889.2554 5.8906
18 A" 934.9770 0.0165
19 A" 979.9880 0.0007
20 A' 991.2906 103.5449
21 A" 998.9257 1.4801
22 A" 1020.4258 22.1116
23 A' 1021.2651 2.9877
24 A" 1033.7372 8.5928
25 A' 1049.4252 9.5269
26 A' 1104.8166 5.1246
27 A' 1186.0634 0.5479
28 A' 1205.5827 10.8926
29 A' 1229.2439 9.1895
30 A' 1303.7941 3.7600
31 A' 1328.6819 3.8385
32 A' 1349.3211 37.1115
33 A' 1368.9007 28.2619
34 A' 1429.5430 4.5812
35 A' 1484.8992 25.1312
36 A' 1531.5073 5.6784
37 A' 1611.1084 66.4394
38 A' 1631.8542 242.7018
39 A' 1646.2566 219.7660
40 A' 1756.0339 144.0768
41 A' 2893.5660 187.6422
42 A' 3141.4953 0.1120
43 A' 3161.2855 10.6084
44 A' 3162.5982 0.9686
45 A' 3168.4360 1.1762
46 A' 3176.8537 6.2470
47 A' 3185.3013 21.7392
48 A' 3191.6837 11.7305
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE