WebMO Job Summary

124462: 14. B2, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry C15H14O2
Symmetry C1
Basis 6-311+G(2d,p)
RM062X Energy -730.382939439 Hartree
ZPE 0.252876 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -730.115141 Hartree
Enthalpy -730.114197 Hartree
Free Energy -730.173075 Hartree
Cv 57.475 cal/mol-K
Entropy 123.920 cal/mol-K
Dipole Moment 4.7060 Debye
Server batch (126902)
CPU time 101767.5 sec

Geometry Sequence Energies

Step Energy  
0 -730.338922159  
1 -730.376049479  
2 -730.382483040  
3 -730.382825465  
4 -730.382867452  
5 -730.382548025  
6 -730.382922568  
7 -730.382938267  
8 -730.382939136  
9 -730.382938220  
10 -730.382939420  
11 -730.382939440  
12 -730.382939439  
13 -730.382939439  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.09072 0.06973891251
b 0.16527 0.00551281380
c 0.15586 0.00519892999

Partial Charges

Atom Symbol Charge
1 C -0.621227  
2 C 0.280676  
3 C 0.665912  
4 C 0.060805  
5 C -0.582991  
6 C 0.876881  
7 C -0.793588  
8 C -0.630897  
9 H 0.136814  
10 H 0.132780  
11 C 1.121083  
12 C -0.467023  
13 C -0.212998  
14 C -0.160039  
15 C 0.331291  
16 C -1.007844  
17 H 0.133571  
18 H 0.125920  
19 O -0.289864  
20 C -0.277157  
21 H 0.167433  
22 H 0.161421  
23 H 0.162420  
24 H 0.132388  
25 H 0.137802  
26 H 0.136657  
27 H 0.164658  
28 O -0.426315  
29 H 0.186199  
30 H 0.177030  
31 H 0.178203  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 37.6915 0.1707
2 A 47.1416 1.4929
3 A 61.9288 1.3352
4 A 78.8881 2.5345
5 A 95.1037 2.2559
6 A 138.0588 0.2941
7 A 189.1222 2.4692
8 A 192.7485 2.1493
9 A 217.1878 0.1822
10 A 233.7330 4.2911
11 A 266.9032 0.5794
12 A 281.5953 0.5854
13 A 355.8823 1.2318
14 A 393.3044 1.6471
15 A 421.7081 0.4040
16 A 430.0259 4.3879
17 A 437.4174 5.5895
18 A 469.0699 0.4711
19 A 500.3488 12.3169
20 A 531.1136 5.9861
21 A 557.0588 11.8195
22 A 592.7192 1.5681
23 A 605.0878 12.5962
24 A 644.3489 4.9577
25 A 652.6308 15.6599
26 A 660.2450 30.2599
27 A 746.0830 1.4832
28 A 769.3589 0.6537
29 A 779.4790 0.4789
30 A 830.3334 11.7702
31 A 840.2785 5.5833
32 A 850.0130 76.0321
33 A 869.9804 4.6148
34 A 887.8932 10.8739
35 A 965.2877 4.5897
36 A 970.1525 33.5559
37 A 985.2853 1.7452
38 A 993.8311 0.0890
39 A 1021.7491 1.2056
40 A 1023.8675 5.0951
41 A 1039.3485 3.1417
42 A 1050.5984 0.5369
43 A 1062.4948 1.2950
44 A 1108.4888 18.7601
45 A 1110.0330 29.9229
46 A 1140.1329 6.7356
47 A 1147.2100 7.5496
48 A 1184.3760 1.2162
49 A 1202.1431 48.3913
50 A 1214.2918 52.3628
51 A 1215.7665 5.5155
52 A 1288.8845 34.9808
53 A 1301.6915 358.0158
54 A 1312.0748 9.8045
55 A 1325.8660 7.8938
56 A 1337.5022 78.7159
57 A 1340.9854 46.9366
58 A 1347.2022 119.5304
59 A 1391.8831 86.3500
60 A 1448.0879 39.1878
61 A 1474.6944 5.0303
62 A 1475.7201 10.9361
63 A 1482.6689 11.5901
64 A 1483.6091 4.9378
65 A 1504.5478 12.1131
66 A 1516.1986 38.8093
67 A 1549.8654 82.2953
68 A 1578.7850 106.7416
69 A 1630.2061 1.2479
70 A 1652.3552 27.7680
71 A 1681.9429 197.0234
72 A 1690.3160 33.3987
73 A 1812.6539 265.5045
74 A 3043.6387 48.0720
75 A 3057.0383 1.5867
76 A 3111.7235 22.5361
77 A 3125.9819 2.6664
78 A 3158.8149 13.2824
79 A 3170.5932 7.8580
80 A 3179.7741 6.1974
81 A 3180.5786 2.1955
82 A 3192.6017 4.8756
83 A 3193.6568 1.2900
84 A 3200.5568 1.3974
85 A 3208.1762 2.9226
86 A 3216.5416 4.0354
87 A 3232.5911 1.2858
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

"MATHEMATICS IS THE ART OF GIVING THE SAME NAME TO DIFFERENT THINGS." - H. POINCARE