WebMO Job Summary

262045: C19H18O trans cis dialdol product C1, 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 C19H18O
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -810.303565059 Hartree
ZPE 0.311710 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -809.972723 Hartree
Enthalpy -809.971779 Hartree
Free Energy -810.045173 Hartree
Cv 70.834 cal/mol-K
Entropy 154.472 cal/mol-K
Dipole Moment 1.9723 Debye
Server class (262990)
CPU time 90802 sec

Geometry Sequence Energies

Step Energy (au)  
0 -810.230471496  
1 -810.274089146  
2 -810.299893645  
3 -810.303239428  
4 -810.303494206  
5 -810.302380953  
6 -810.303418654  
7 -810.303450920  
8 -810.303508416  
9 -810.303529565  
10 -810.303534549  
11 -810.303536106  
12 -810.303538348  
13 -810.303541953  
14 -810.303549609  
15 -810.303554066  
16 -810.303555076  
17 -810.303563905  
18 -810.303564692  
19 -810.303564896  
20 -810.303565015  
21 -810.303565050  
22 -810.303565057  
23 -810.303565059  
24 -810.303565059  
25 -810.303565059  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.60887 0.05366612658
b 0.08730 0.00291201455
c 0.08289 0.00276491279

Partial Charges

Atom Symbol Charge
1 C -0.434852  
2 C 0.623249  
3 C -0.578714  
4 C 0.041549  
5 C 1.025295  
6 C -0.773413  
7 C -0.083897  
8 H 0.081003  
9 H 0.170324  
10 C -0.330297  
11 C -0.246308  
12 C 0.438634  
13 C -0.100673  
14 C -0.160143  
15 C 0.530432  
16 C -0.093256  
17 C -0.571832  
18 C 0.599492  
19 C -0.386551  
20 C -0.394073  
21 H 0.083675  
22 H 0.082488  
23 C -0.509499  
24 H 0.138371  
25 H 0.118429  
26 H 0.138436  
27 H 0.081620  
28 H 0.091716  
29 H 0.127218  
30 H 0.074297  
31 O -0.497623  
32 H 0.076796  
33 H 0.084523  
34 H 0.082530  
35 H 0.079085  
36 H 0.143700  
37 H 0.119582  
38 H 0.128690  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 10.3276 1.2322
2 A 18.0624 0.0062
3 A 20.7811 0.0811
4 A 22.9276 0.3943
5 A 41.4161 0.3431
6 A 42.8872 0.8056
7 A 69.5312 1.2168
8 A 96.0140 1.4999
9 A 108.5653 0.7455
10 A 140.5417 0.5040
11 A 185.8163 0.0777
12 A 189.4216 1.3215
13 A 205.0530 0.6356
14 A 267.1304 0.0023
15 A 276.6826 3.9273
16 A 342.5610 1.0736
17 A 347.5745 0.2353
18 A 357.1513 0.4269
19 A 395.2251 0.8274
20 A 416.5090 0.0236
21 A 417.9822 25.6893
22 A 429.5460 1.6722
23 A 499.1063 1.1757
24 A 501.7528 0.3308
25 A 517.3469 38.1682
26 A 532.7361 23.4319
27 A 583.1485 0.5417
28 A 657.9747 0.3341
29 A 663.0430 3.1562
30 A 690.8913 0.0661
31 A 711.4979 3.7672
32 A 722.7248 2.1389
33 A 750.3110 0.9520
34 A 758.6486 23.6707
35 A 788.5928 7.8377
36 A 814.6533 2.6586
37 A 833.3495 13.7522
38 A 837.0271 5.2771
39 A 842.1651 1.5499
40 A 847.6574 44.0325
41 A 868.5198 22.0965
42 A 877.9037 0.2384
43 A 900.1960 16.4252
44 A 962.9556 0.0791
45 A 964.3582 0.3783
46 A 965.5145 1.2778
47 A 976.4638 0.0012
48 A 1007.3910 13.5280
49 A 1009.3196 1.1576
50 A 1015.9379 6.6497
51 A 1022.2836 7.9621
52 A 1025.2529 13.0685
53 A 1038.0309 6.2897
54 A 1040.8127 5.2038
55 A 1061.4387 30.3471
56 A 1063.1866 3.6751
57 A 1095.1215 624.2203
58 A 1142.1665 9.1843
59 A 1148.7732 15.2369
60 A 1198.4943 7.3990
61 A 1206.6059 30.9816
62 A 1221.9756 35.0709
63 A 1231.7747 3.3573
64 A 1233.8392 9.0312
65 A 1235.5734 0.5986
66 A 1295.8708 4.5491
67 A 1304.1859 35.5278
68 A 1336.4701 28.2439
69 A 1343.3567 0.4598
70 A 1347.0947 2.6999
71 A 1356.1220 105.2232
72 A 1378.4779 52.9125
73 A 1414.3633 0.8728
74 A 1416.1923 0.1632
75 A 1444.6378 44.3947
76 A 1445.6466 2.5329
77 A 1484.8762 31.9847
78 A 1485.7309 6.8846
79 A 1488.7746 9.7577
80 A 1493.8451 21.6310
81 A 1494.9171 37.4672
82 A 1543.9964 14.8169
83 A 1547.7854 29.6751
84 A 1575.6465 158.7555
85 A 1596.4093 67.0309
86 A 1607.6661 52.8198
87 A 1633.7560 1047.7942
88 A 1649.4757 15.2605
89 A 1652.8471 124.7403
90 A 1710.6217 48.3403
91 A 3020.1778 32.5301
92 A 3023.0353 36.1978
93 A 3068.3129 13.0323
94 A 3071.5488 18.4083
95 A 3099.7655 15.7842
96 A 3101.5820 17.4722
97 A 3108.6241 7.0720
98 A 3140.5159 0.9214
99 A 3144.0607 6.9336
100 A 3151.4294 11.1890
101 A 3153.6461 21.2346
102 A 3155.3707 15.5212
103 A 3156.8401 12.2424
104 A 3168.2711 27.3113
105 A 3168.6485 8.4922
106 A 3173.2541 18.8414
107 A 3182.7773 12.9774
108 A 3220.0010 68.8759
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE.