WebMO Job Summary

200545: R-Benzoin (Conformer 3), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N MP2/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C14H12O2
Symmetry C1
Basis 6-31G(d)
RHF Energy -686.858161355 Hartree
MP2 Energy -688.98764426033 Hartree
ZPE 0.224573 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -688.749479 Hartree
Enthalpy -688.748534 Hartree
Free Energy -688.804558 Hartree
Cv 53.273 cal/mol-K
Entropy 117.911 cal/mol-K
Dipole Moment 3.0139 Debye
Server batch (202934)
CPU time 207025 sec

Geometry Sequence Energies

Step Energy  
0 -686.661831964  
1 -686.734239429  
2 -686.744109487  
3 -686.819594546  
4 -686.838589732  
5 -686.849296972  
6 -686.848639883  
7 -686.853774729  
8 -686.855713983  
9 -686.855653360  
10 -686.856428880  
11 -686.857019480  
12 -686.857611368  
13 -686.855917834  
14 -686.857988610  
15 -686.857819411  
16 -686.857730876  
17 -686.857856878  
18 -686.857978796  
19 -686.858136181  
20 -686.858294604  
21 -686.858453280  
22 -686.854933043  
23 -686.858287569  
24 -686.858249948  
25 -686.858226720  
26 -686.858108159  
27 -686.858152216  
28 -686.858162770  
29 -686.858161355  
30 -686.858161355  
31 -686.858161355  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.95258 0.03177464858
b 0.34508 0.01151062980
c 0.31807 0.01060967318

Partial Charges

Atom Symbol Charge
1 C 0.086629  
2 C 0.541624  
3 C -0.103118  
4 C -0.168995  
5 C -0.216864  
6 C -0.178064  
7 C -0.224925  
8 C -0.160924  
9 H 0.244050  
10 H 0.204195  
11 H 0.208881  
12 H 0.206426  
13 H 0.247509  
14 O -0.582770  
15 C -0.056034  
16 C -0.233310  
17 C -0.196055  
18 C -0.201634  
19 C -0.196681  
20 C -0.207667  
21 H 0.244414  
22 H 0.208735  
23 H 0.205472  
24 H 0.204214  
25 H 0.212330  
26 O -0.753359  
27 H 0.450483  
28 H 0.215440  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 25.2331 0.7752
2 A 39.4346 0.0209
3 A 62.5848 0.6631
4 A 107.7393 4.2125
5 A 133.8464 0.9375
6 A 177.2947 1.0400
7 A 212.9721 5.7412
8 A 246.5627 0.0476
9 A 261.5733 7.6268
10 A 305.7139 149.6198
11 A 371.0385 2.7301
12 A 394.2828 0.0999
13 A 400.3757 2.0355
14 A 405.9033 1.3719
15 A 449.4662 1.2386
16 A 452.3085 0.4610
17 A 501.4408 13.6972
18 A 508.3427 0.4874
19 A 540.5156 0.2305
20 A 620.8456 49.1903
21 A 629.8145 0.2045
22 A 632.0485 2.1198
23 A 667.8728 69.4498
24 A 710.0937 47.8819
25 A 731.0065 31.3146
26 A 744.2078 28.7576
27 A 783.9762 1.4411
28 A 826.6093 0.8594
29 A 846.6716 0.2925
30 A 864.8321 0.4543
31 A 873.4038 0.8100
32 A 892.2805 1.5871
33 A 896.8983 1.4987
34 A 900.2175 0.2873
35 A 901.0179 0.5583
36 A 906.9846 0.5836
37 A 1021.7834 3.0966
38 A 1023.3183 0.6563
39 A 1051.8868 25.3085
40 A 1067.6708 8.0463
41 A 1078.3416 5.4624
42 A 1110.1858 43.0109
43 A 1131.9704 2.8410
44 A 1146.2249 21.5675
45 A 1215.9420 0.0881
46 A 1216.5707 1.6804
47 A 1227.1117 1.4077
48 A 1230.4226 90.1287
49 A 1237.5522 21.2468
50 A 1242.0916 14.9093
51 A 1330.5954 49.6782
52 A 1353.1453 89.2905
53 A 1360.9854 7.7554
54 A 1369.4932 21.3653
55 A 1433.5915 9.8278
56 A 1474.2056 3.1751
57 A 1479.6442 0.1802
58 A 1505.8527 21.2661
59 A 1508.0470 7.7695
60 A 1550.1077 14.4968
61 A 1551.8673 0.3046
62 A 1653.1873 10.1218
63 A 1658.4960 0.9931
64 A 1674.4844 12.0180
65 A 1674.7881 3.1489
66 A 1736.2903 81.1204
67 A 3079.6905 15.4253
68 A 3219.1609 0.9279
69 A 3221.3494 0.1554
70 A 3225.2292 3.0259
71 A 3232.8041 11.5893
72 A 3234.1922 7.1239
73 A 3242.0287 15.3827
74 A 3242.5870 14.6987
75 A 3247.9195 12.2693
76 A 3252.5098 7.8137
77 A 3292.0696 1.2888
78 A 3745.5029 38.5167
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

The lyf so short, the craft so long to lerne. -- Chaucer