WebMO Job Summary

199698: C13H16O2 cis product, 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 C13H16O2
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -655.668422306 Hartree
ZPE 0.261135 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -655.392231 Hartree
Enthalpy -655.391286 Hartree
Free Energy -655.453654 Hartree
Cv 55.085 cal/mol-K
Entropy 131.263 cal/mol-K
Dipole Moment 1.5528 Debye
Server class (200748)
CPU time 23430.9 sec

Geometry Sequence Energies

Step Energy (au)  
0 -655.633846914  
1 -655.664431102  
2 -655.667732787  
3 -655.668140805  
4 -655.668267264  
5 -655.668313609  
6 -655.668363774  
7 -655.668412421  
8 -655.668420568  
9 -655.668421321  
10 -655.668421657  
11 -655.668422171  
12 -655.668422267  
13 -655.668422306  
14 -655.668422306  
15 -655.668422306  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.61617 0.05390962837
b 0.20477 0.00683039198
c 0.18505 0.00617260358

Partial Charges

Atom Symbol Charge
1 C -0.723529  
2 C 1.086914  
3 C -0.310058  
4 C -0.187347  
5 C -0.029950  
6 C -0.261325  
7 C -0.249320  
8 H 0.105420  
9 H 0.083057  
10 H 0.080655  
11 H 0.081481  
12 H 0.074948  
13 C -0.136483  
14 C -0.014239  
15 C -0.268297  
16 C 0.557261  
17 O -0.479970  
18 O -0.416157  
19 C 0.184656  
20 C -0.496095  
21 H 0.123935  
22 H 0.124432  
23 H 0.127389  
24 H 0.128585  
25 H 0.128016  
26 H 0.097253  
27 H 0.093022  
28 H 0.111718  
29 H 0.144813  
30 H 0.134314  
31 H 0.104902  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 11.8823 0.1300
2 A 23.2030 0.5326
3 A 30.9371 0.9819
4 A 45.3957 0.0421
5 A 70.3230 1.0893
6 A 87.5598 0.1057
7 A 123.5996 2.3480
8 A 142.0180 3.0471
9 A 212.5246 0.8335
10 A 241.6231 2.0631
11 A 263.8595 1.5388
12 A 282.6363 5.0931
13 A 338.8000 3.1857
14 A 358.2604 5.6338
15 A 410.1619 1.2268
16 A 414.7199 0.7897
17 A 416.1419 4.4337
18 A 509.0553 7.5380
19 A 522.1261 1.5160
20 A 592.2025 6.3841
21 A 638.1382 0.0618
22 A 710.8542 20.8990
23 A 713.1393 34.2249
24 A 750.8661 15.1146
25 A 768.5061 17.6580
26 A 801.8844 3.3165
27 A 811.4398 3.9503
28 A 827.5116 1.2101
29 A 845.8147 32.5790
30 A 855.4269 0.2419
31 A 890.2388 2.6524
32 A 917.5546 0.7886
33 A 935.2377 3.0697
34 A 977.6510 0.0696
35 A 986.7975 13.2433
36 A 992.8093 2.0661
37 A 999.5274 3.1393
38 A 1020.9037 0.0420
39 A 1033.7874 0.6193
40 A 1046.6751 59.6696
41 A 1050.6121 4.5575
42 A 1059.4222 4.7109
43 A 1111.4514 2.1241
44 A 1135.7143 4.6153
45 A 1176.3697 259.0768
46 A 1177.9961 9.9808
47 A 1182.9019 47.2720
48 A 1204.8235 4.3871
49 A 1207.9958 460.7745
50 A 1223.1721 1.3498
51 A 1281.1132 22.0324
52 A 1291.6665 10.8901
53 A 1296.0791 1.0694
54 A 1315.5590 0.3718
55 A 1337.4169 0.9093
56 A 1360.0098 5.3191
57 A 1371.6536 0.8345
58 A 1394.3172 3.7344
59 A 1422.6357 17.8441
60 A 1451.1338 27.4108
61 A 1484.9202 7.0247
62 A 1487.3489 7.1807
63 A 1488.5014 3.6525
64 A 1498.4215 2.8013
65 A 1499.8663 8.2373
66 A 1517.2841 7.5469
67 A 1531.8556 13.5854
68 A 1621.7911 0.8666
69 A 1642.4723 9.6739
70 A 1683.7179 93.4200
71 A 1748.5288 211.3175
72 A 3022.8453 9.9487
73 A 3030.1737 31.8617
74 A 3035.4764 21.3000
75 A 3049.1539 12.5075
76 A 3068.7157 15.7602
77 A 3081.6435 2.1048
78 A 3099.7145 23.7159
79 A 3110.4204 35.6177
80 A 3112.2674 5.3492
81 A 3131.3591 10.0541
82 A 3148.6701 8.9407
83 A 3154.8231 1.7696
84 A 3164.7100 6.0714
85 A 3172.9714 28.2028
86 A 3179.0033 6.6413
87 A 3184.5826 17.5928
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T RARE, AND IT ISN'T WELL DONE.