WebMO Job Summary

250099: C17H18O2 S,S hydrobenzoin acetal, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C17H18O2
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -809.099280606 Hartree
ZPE 0.310767 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -808.772091 Hartree
Enthalpy -808.771147 Hartree
Free Energy -808.833952 Hartree
Cv 65.013 cal/mol-K
Entropy 132.186 cal/mol-K
Dipole Moment 0.6162 Debye
Server batch (255342)
CPU time 13742 sec

Geometry Sequence Energies

Step Energy  
0 -809.052916142  
1 -809.091955390  
2 -809.096920899  
3 -809.098036349  
4 -809.099011229  
5 -809.099173155  
6 -809.099250040  
7 -809.099265696  
8 -809.099267275  
9 -809.099277413  
10 -809.099278637  
11 -809.099279733  
12 -809.099280511  
13 -809.099280575  
14 -809.099280606  
15 -809.099280606  
16 -809.099280606  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.41402 0.01381022067
b 0.35756 0.01192691779
c 0.21386 0.00713360174

Partial Charges

Atom Symbol Charge
1 C 0.068412  
2 C 0.068429  
3 O -0.535847  
4 C 0.545515  
5 O -0.535837  
6 C -0.452904  
7 H 0.152244  
8 H 0.153225  
9 H 0.152742  
10 C -0.452905  
11 H 0.152739  
12 H 0.152242  
13 H 0.153227  
14 H 0.131450  
15 C 0.134827  
16 C -0.174156  
17 C -0.132940  
18 C -0.126337  
19 C -0.134589  
20 C -0.177269  
21 H 0.135163  
22 H 0.130692  
23 H 0.129105  
24 H 0.130127  
25 H 0.143285  
26 H 0.131450  
27 C 0.134824  
28 C -0.174147  
29 C -0.132942  
30 C -0.126337  
31 C -0.134588  
32 C -0.177272  
33 H 0.135163  
34 H 0.130692  
35 H 0.129106  
36 H 0.130127  
37 H 0.143286  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 31.7584 0.8484
2 A 40.3604 0.0902
3 A 42.1667 0.4293
4 A 52.5159 0.0159
5 A 73.1781 0.1476
6 A 99.6437 0.3349
7 A 172.5834 1.2961
8 A 199.5758 0.1815
9 A 211.5706 0.0006
10 A 235.9050 0.2773
11 A 244.2591 0.2583
12 A 265.9495 0.0742
13 A 293.2551 0.0534
14 A 325.5602 1.1820
15 A 360.0993 0.7000
16 A 407.6793 0.2553
17 A 418.5903 1.3023
18 A 419.5764 1.2438
19 A 420.7297 0.4275
20 A 501.8392 8.8483
21 A 508.0202 0.5916
22 A 547.2697 19.8756
23 A 580.5599 1.4285
24 A 628.3450 0.4308
25 A 633.6403 0.4961
26 A 639.5073 0.5332
27 A 659.9161 10.6709
28 A 667.2798 3.2102
29 A 715.5273 35.9790
30 A 715.6302 7.2204
31 A 763.0067 6.1882
32 A 777.5027 58.3578
33 A 822.8935 10.0436
34 A 864.3893 0.2346
35 A 865.9097 0.0950
36 A 875.2342 2.0251
37 A 885.8444 8.2414
38 A 911.7951 59.1021
39 A 929.0330 0.0152
40 A 931.8919 0.8033
41 A 936.5174 4.4355
42 A 972.7765 0.0011
43 A 973.0573 0.0610
44 A 978.8258 0.2023
45 A 996.7378 0.5425
46 A 997.3972 0.0551
47 A 1015.2693 0.8157
48 A 1018.5898 1.3860
49 A 1018.7838 0.8230
50 A 1048.8860 25.9479
51 A 1048.9905 1.6300
52 A 1060.4401 28.2056
53 A 1062.6391 4.1302
54 A 1090.9019 158.7165
55 A 1112.2242 8.3814
56 A 1125.4017 57.8381
57 A 1192.6359 0.4089
58 A 1192.6619 0.1700
59 A 1206.1792 41.0332
60 A 1209.9009 0.1544
61 A 1209.9164 4.7861
62 A 1234.6008 4.8859
63 A 1237.9747 33.8326
64 A 1254.9192 34.0850
65 A 1266.1793 264.7207
66 A 1284.8994 33.7810
67 A 1336.9421 5.6563
68 A 1337.3243 0.0324
69 A 1361.1932 1.7498
70 A 1365.5305 1.2686
71 A 1366.4582 1.0228
72 A 1408.7926 6.9472
73 A 1408.9187 6.6273
74 A 1427.4989 24.4236
75 A 1439.6816 14.7035
76 A 1501.5799 10.2748
77 A 1502.5527 6.4355
78 A 1503.4133 0.0595
79 A 1508.8728 0.8165
80 A 1525.1122 0.6406
81 A 1526.2922 4.3029
82 A 1546.3424 8.3967
83 A 1547.3770 9.9135
84 A 1645.3411 0.0271
85 A 1645.8875 1.4655
86 A 1666.2894 4.8631
87 A 1666.4335 0.9136
88 A 2998.7353 4.0778
89 A 3013.6717 55.0567
90 A 3061.9354 13.1495
91 A 3066.6633 10.2015
92 A 3135.7364 0.1504
93 A 3140.8131 13.7790
94 A 3143.0787 42.8012
95 A 3143.4237 31.9576
96 A 3179.6452 2.3830
97 A 3179.6533 1.9839
98 A 3186.8738 1.1973
99 A 3186.8963 6.3211
100 A 3196.3305 63.8123
101 A 3196.3789 0.9946
102 A 3207.3555 12.5790
103 A 3207.5370 41.7502
104 A 3220.5527 2.2330
105 A 3220.6022 11.4625
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ON THE SURVIVAL OF THE FITTEST - "STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY, SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." -- ALAN KAY, SCI.AM. SEPTEMBER 1984