WebMO Job Summary

385347: C17H18O2 5-hydroxy-5,5-diphenylpentan-2-one conformer 3, 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 C17H18O2
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -809.336676614 Hartree
ZPE 0.306223 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -809.012540 Hartree
Enthalpy -809.011596 Hartree
Free Energy -809.078836 Hartree
Cv 68.404 cal/mol-K
Entropy 141.520 cal/mol-K
Dipole Moment 1.5659 Debye
Server class (386930)
CPU time 160168.2 sec

Geometry Sequence Energies

Step Energy (au)  
0 -809.333683051  
1 -809.335695345  
2 -809.336389358  
3 -809.336321314  
4 -809.336549928  
5 -809.336648871  
6 -809.336668862  
7 -809.336673158  
8 -809.336675697  
9 -809.336676528  
10 -809.336661059  
11 -809.336661530  
12 -809.336661883  
13 -809.336662651  
14 -809.336663892  
15 -809.336665103  
16 -809.336677207  
17 -809.336666252  
18 -809.336669370  
19 -809.336662173  
20 -809.336665670  
21 -809.336665640  
22 -809.336665671  
23 -809.336665672  
24 -809.336667902  
25 -809.336669404  
26 -809.336669460  
27 -809.336673235  
28 -809.336652310  
29 -809.336675228  
30 -809.336674606  
31 -809.336673636  
32 -809.336676087  
33 -809.336675867  
34 -809.336676450  
35 -809.336676169  
36 -809.336676619  
37 -809.336676609  
38 -809.336676614  
39 -809.336676614  
40 -809.336676614  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.43438 0.01448935717
b 0.29114 0.00971138507
c 0.20601 0.00687175393

Partial Charges

Atom Symbol Charge
1 C 1.069240  
2 C -0.345050  
3 C -0.525353  
4 C 0.372461  
5 C -0.593643  
6 H 0.144094  
7 H 0.141136  
8 H 0.131873  
9 O -0.440751  
10 H 0.142487  
11 H 0.154644  
12 H 0.145709  
13 H 0.126317  
14 C 0.720764  
15 C -0.331604  
16 C -0.259704  
17 C -0.134779  
18 C -0.396019  
19 C -0.335369  
20 H 0.109612  
21 H 0.084983  
22 H 0.084927  
23 H 0.085372  
24 H 0.109141  
25 C 0.740863  
26 C 0.096960  
27 C -0.140608  
28 C -0.105234  
29 C -0.272529  
30 C -0.871852  
31 H 0.100209  
32 H 0.083350  
33 H 0.082854  
34 H 0.083264  
35 H 0.119831  
36 O -0.416656  
37 H 0.239060  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 21.4190 5.1466
2 A 33.5505 0.1155
3 A 40.5746 0.0328
4 A 42.8422 0.0164
5 A 62.2648 0.0519
6 A 69.2693 2.6107
7 A 84.3847 1.2368
8 A 115.4371 2.0210
9 A 179.5424 0.5280
10 A 196.2913 7.1786
11 A 214.0534 5.6792
12 A 223.9999 0.3874
13 A 266.2270 0.2956
14 A 283.0927 112.1381
15 A 297.3201 3.6432
16 A 333.2878 4.6538
17 A 357.6143 14.1731
18 A 413.5662 0.3485
19 A 416.1401 0.9061
20 A 429.6144 5.5512
21 A 452.6137 2.4373
22 A 480.6541 0.7850
23 A 504.5880 0.2200
24 A 545.8786 17.3505
25 A 584.1386 23.4165
26 A 629.7810 11.5300
27 A 636.3733 0.6522
28 A 636.9328 0.3661
29 A 654.6929 15.7841
30 A 713.4511 45.0801
31 A 716.1723 47.9520
32 A 724.8963 8.1594
33 A 754.8356 4.5455
34 A 769.6021 25.6744
35 A 791.4099 16.9999
36 A 833.3970 0.9853
37 A 857.4535 0.1471
38 A 859.9535 0.1223
39 A 881.5712 15.8008
40 A 920.7005 6.4978
41 A 934.4323 4.4716
42 A 948.3500 10.5460
43 A 950.4250 5.1388
44 A 985.3535 6.0465
45 A 987.7018 1.5055
46 A 990.6638 24.4331
47 A 1002.3324 0.1825
48 A 1003.5948 1.1816
49 A 1020.2689 0.2563
50 A 1020.8829 0.7018
51 A 1050.5260 5.7461
52 A 1052.5660 8.4798
53 A 1068.6092 18.5725
54 A 1085.0961 5.8238
55 A 1093.0067 9.0656
56 A 1108.2297 1.2487
57 A 1130.7685 4.7626
58 A 1169.5179 21.8508
59 A 1180.0177 67.2382
60 A 1183.2398 0.9886
61 A 1184.4312 0.1109
62 A 1191.8538 11.4521
63 A 1208.1035 1.2500
64 A 1211.8580 2.3939
65 A 1215.2155 20.8994
66 A 1294.1642 29.8444
67 A 1317.1703 20.1236
68 A 1322.1785 1.0841
69 A 1331.5694 15.3737
70 A 1354.9898 10.5663
71 A 1362.8331 6.0166
72 A 1371.9906 28.9877
73 A 1387.2180 48.6870
74 A 1399.8977 28.6202
75 A 1457.3813 2.3098
76 A 1468.3115 22.2718
77 A 1478.0336 11.1217
78 A 1480.2280 4.0247
79 A 1482.7286 17.6368
80 A 1492.9877 5.0770
81 A 1529.5889 16.7250
82 A 1531.4852 6.2884
83 A 1620.0231 0.9876
84 A 1620.3297 0.8754
85 A 1638.3996 7.2279
86 A 1642.3998 2.4551
87 A 1769.1495 155.6528
88 A 3022.4944 6.7655
89 A 3031.0077 9.5890
90 A 3044.7735 17.9854
91 A 3049.4573 5.9658
92 A 3082.9527 4.3631
93 A 3088.1524 20.6071
94 A 3135.1231 11.5218
95 A 3157.4430 2.0570
96 A 3160.0403 0.4410
97 A 3164.2317 4.3574
98 A 3168.8389 8.7599
99 A 3173.8289 21.4925
100 A 3180.5446 18.1723
101 A 3184.8405 17.1866
102 A 3187.7931 13.2683
103 A 3197.0202 4.8364
104 A 3208.7854 2.5383
105 A 3819.4903 30.3482
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IT IS A SIMPLE TASK TO MAKE THINGS COMPLEX, BUT A COMPLEX TASK TO MAKE THEM SIMPLE.