WebMO Job Summary

632218: C14H12O2 benzoin G (PCM=ethanol), Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=ethanol) Geom=Connectivity
Stoichiometry C14H12O2
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -691.36881576 Hartree
ZPE 0.223018 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -691.132375 Hartree
Enthalpy -691.131431 Hartree
Free Energy -691.187819 Hartree
Cv 52.199 cal/mol-K
Entropy 118.678 cal/mol-K
Dipole Moment 2.7295 Debye
Server batch (645493)
CPU time 124907.4 sec

Geometry Sequence Energies

Step Energy  
0 -691.340557227  
1 -691.359930220  
2 -691.354831041  
3 -691.360582575  
4 -691.365894495  
5 -691.366981041  
6 -691.367119233  
7 -691.367696156  
8 -691.367389526  
9 -691.368191755  
10 -691.368378134  
11 -691.368581611  
12 -691.368662851  
13 -691.368790113  
14 -691.368782847  
15 -691.368811906  
16 -691.368813013  
17 -691.368814833  
18 -691.368815022  
19 -691.368815193  
20 -691.368815662  
21 -691.368815760  
22 -691.368815760  
23 -691.368815760  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.94281 0.03144875646
b 0.34112 0.01137853842
c 0.31624 0.01054863095

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 23.3312 1.8290
2 A 30.3650 0.1499
3 A 47.1034 0.8351
4 A 101.6756 4.7535
5 A 135.6869 0.9849
6 A 169.1625 1.8175
7 A 201.2353 6.1919
8 A 246.8722 7.4246
9 A 260.3248 64.5414
10 A 272.5326 152.8963
11 A 371.3112 6.5332
12 A 408.1171 0.4812
13 A 414.2782 1.7879
14 A 417.1948 1.1583
15 A 450.7885 8.0615
16 A 461.1401 3.2329
17 A 503.9514 12.2323
18 A 618.5532 96.6440
19 A 631.8090 1.2094
20 A 634.7702 0.0744
21 A 656.1887 75.9372
22 A 697.2003 61.4211
23 A 711.5398 56.2244
24 A 717.3448 49.0175
25 A 727.5199 56.2213
26 A 777.9713 16.2771
27 A 793.2085 8.4535
28 A 857.2199 0.5278
29 A 862.1797 0.1335
30 A 866.5862 9.7163
31 A 941.8325 1.8739
32 A 958.7788 3.6097
33 A 993.6875 0.0199
34 A 996.8413 0.9468
35 A 1009.2920 0.2946
36 A 1016.6128 0.1825
37 A 1017.1529 0.8484
38 A 1017.7028 0.5352
39 A 1037.4595 25.7541
40 A 1047.2282 24.3886
41 A 1056.6186 24.3805
42 A 1073.3513 77.0568
43 A 1105.0988 6.5570
44 A 1112.3766 12.0434
45 A 1177.4505 34.3286
46 A 1179.8179 36.6156
47 A 1181.6985 7.4197
48 A 1198.9913 40.6767
49 A 1203.0962 8.7465
50 A 1230.3214 33.1221
51 A 1256.1358 218.3211
52 A 1315.4553 73.9475
53 A 1328.1902 7.4132
54 A 1333.1204 18.9006
55 A 1358.5348 4.9595
56 A 1361.8973 9.5506
57 A 1403.6661 9.0083
58 A 1480.2511 26.9724
59 A 1481.9735 17.0584
60 A 1524.3069 1.6846
61 A 1528.3102 23.4796
62 A 1611.7560 34.2232
63 A 1617.8909 0.9809
64 A 1630.1120 92.9137
65 A 1637.0620 13.9947
66 A 1695.8570 407.8127
67 A 3025.3599 28.4356
68 A 3163.3223 0.7456
69 A 3168.6986 0.2593
70 A 3169.9306 7.5289
71 A 3178.3975 26.9934
72 A 3178.5866 13.2870
73 A 3187.8786 25.2566
74 A 3188.0087 19.3063
75 A 3197.6724 13.5101
76 A 3203.8517 5.4584
77 A 3226.9693 2.7371
78 A 3817.9569 102.4994
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT THEIR WATCHES AND STARTS SHAKING THEM.