WebMO Job Summary

513764: t-c pseudoionone C13H20O, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C13H20O
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -582.617219124 Hartree
ZPE 0.299171 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -582.300647 Hartree
Enthalpy -582.299703 Hartree
Free Energy -582.366265 Hartree
Cv 61.350 cal/mol-K
Entropy 140.092 cal/mol-K
Dipole Moment 2.8547 Debye
Server batch (526804)
CPU time 11316.2 sec

Geometry Sequence Energies

Step Energy  
0 -582.609943651  
1 -582.613092168  
2 -582.616983486  
3 -582.617093316  
4 -582.616911998  
5 -582.617171811  
6 -582.617196749  
7 -582.617212830  
8 -582.617215301  
9 -582.617216732  
10 -582.617217071  
11 -582.617217584  
12 -582.617218064  
13 -582.617218455  
14 -582.617218841  
15 -582.617219037  
16 -582.617219097  
17 -582.617219119  
18 -582.617219124  
19 -582.617219124  
20 -582.617219124  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.49511 0.04987150144
b 0.20046 0.00668662585
c 0.18077 0.00602983815

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 14.9414 0.0152
2 A 30.1469 0.2544
3 A 45.5078 0.2310
4 A 46.8817 5.6874
5 A 54.8224 0.0144
6 A 82.0922 0.0227
7 A 109.6487 0.5742
8 A 114.7833 0.0575
9 A 126.9491 3.1270
10 A 151.3391 0.2704
11 A 173.5004 0.2100
12 A 203.8535 0.5084
13 A 227.8888 1.0964
14 A 245.8571 0.9774
15 A 289.0964 0.8675
16 A 301.3506 1.0418
17 A 334.0178 1.6525
18 A 387.0962 0.8911
19 A 400.2720 1.7854
20 A 415.3028 0.7738
21 A 455.7639 2.5044
22 A 480.9857 5.4627
23 A 508.2428 1.6651
24 A 535.9092 3.5425
25 A 596.1063 20.9169
26 A 620.7108 3.2023
27 A 698.7475 5.5933
28 A 765.7055 3.3139
29 A 791.4222 19.0706
30 A 813.6795 0.5697
31 A 825.4061 3.9231
32 A 865.2791 8.3496
33 A 893.1514 0.9329
34 A 951.2787 4.8048
35 A 974.1716 0.5899
36 A 983.3635 84.6706
37 A 992.7435 0.1830
38 A 1001.7444 5.9235
39 A 1015.2362 13.4302
40 A 1024.8728 4.2069
41 A 1031.4612 2.8329
42 A 1052.3861 9.8468
43 A 1075.3406 1.3546
44 A 1079.1728 2.3102
45 A 1118.3700 0.5178
46 A 1133.5167 22.8994
47 A 1149.2260 6.2467
48 A 1182.7925 0.5123
49 A 1208.0223 178.9931
50 A 1231.4448 25.7199
51 A 1257.6009 2.9347
52 A 1294.6628 29.3242
53 A 1302.1311 18.9484
54 A 1321.9358 3.4680
55 A 1372.2283 4.0194
56 A 1382.7739 2.5312
57 A 1405.8041 6.6789
58 A 1406.6374 24.9020
59 A 1439.7988 5.9811
60 A 1445.3806 13.4321
61 A 1450.7804 1.1824
62 A 1478.9666 69.8906
63 A 1497.4802 14.3718
64 A 1502.1777 0.7519
65 A 1504.0181 2.3342
66 A 1504.4751 7.0658
67 A 1510.4382 4.4790
68 A 1515.8972 9.4854
69 A 1520.3169 16.5554
70 A 1521.1771 5.4527
71 A 1525.6236 4.8529
72 A 1532.4620 5.1419
73 A 1636.1439 258.4697
74 A 1686.8698 211.6048
75 A 1753.4346 2.4992
76 A 1766.5475 97.2370
77 A 3023.0947 29.1693
78 A 3025.0673 0.4070
79 A 3031.4035 68.6963
80 A 3036.3210 29.0414
81 A 3039.4385 45.6674
82 A 3044.6113 3.7259
83 A 3066.7067 9.4956
84 A 3071.5460 43.9176
85 A 3079.0384 11.1937
86 A 3084.0111 11.4457
87 A 3100.8895 13.3889
88 A 3103.4929 28.3653
89 A 3121.6073 9.3511
90 A 3131.7957 41.8732
91 A 3142.7897 42.9376
92 A 3145.7792 12.9464
93 A 3159.0554 6.5563
94 A 3166.1083 10.4109
95 A 3178.2297 38.0256
96 A 3222.4798 11.1553
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

I KNOW YOU BELIEVE YOU UNDERSTAND WHAT YOU THINK I SAID, BUT I AM NOT SURE YOU REALIZE THAT WHAT YOU HEARD IS NOT WHAT I MEANT.