WebMO Job Summary

632221: C14H12O2 benzoin J (PCM=ethanol), Optimize + Vib Freq - Gaussian

Calculated Quantities

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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 -691.375393365 Hartree
ZPE 0.223165 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -691.139005 Hartree
Enthalpy -691.138061 Hartree
Free Energy -691.194153 Hartree
Cv 51.696 cal/mol-K
Entropy 118.055 cal/mol-K
Dipole Moment 5.5471 Debye
Server batch (645496)
CPU time 88599.7 sec

Geometry Sequence Energies

Step Energy  
0 -691.370599518  
1 -691.371465732  
2 -691.371569294  
3 -691.373951852  
4 -691.374511245  
5 -691.374970081  
6 -691.375219817  
7 -691.375360960  
8 -691.375381384  
9 -691.375389289  
10 -691.375392113  
11 -691.375393227  
12 -691.375393365  
13 -691.375393365  
14 -691.375393365  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.81467 0.02717446614
b 0.37984 0.01267009859
c 0.31347 0.01045623369

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 21.9909 0.0277
2 A 33.3308 0.2987
3 A 47.5510 0.2442
4 A 87.6126 0.2216
5 A 141.1902 0.1352
6 A 161.0748 1.5714
7 A 189.3736 5.4007
8 A 248.5929 9.5025
9 A 305.1443 9.8841
10 A 362.6124 11.5388
11 A 380.6314 40.2910
12 A 408.5904 0.2394
13 A 414.1992 10.0629
14 A 420.9368 28.7140
15 A 454.8744 61.4134
16 A 484.6997 4.5575
17 A 526.7172 31.6890
18 A 604.2399 68.8802
19 A 631.0416 0.2357
20 A 633.7517 0.4655
21 A 678.9500 11.2541
22 A 696.5581 53.6062
23 A 705.1355 45.5151
24 A 713.7805 91.6441
25 A 775.1626 46.3805
26 A 780.4098 15.9219
27 A 853.8426 10.6797
28 A 855.6944 2.1353
29 A 859.2813 0.0735
30 A 870.2032 2.4454
31 A 940.0919 5.6565
32 A 958.0025 3.8297
33 A 978.6363 219.0672
34 A 990.0181 0.0214
35 A 996.9919 0.6789
36 A 1010.0434 0.8956
37 A 1018.4507 7.0026
38 A 1019.1401 0.4089
39 A 1020.2279 12.0708
40 A 1045.9067 7.0096
41 A 1047.6326 5.6147
42 A 1078.4201 134.8187
43 A 1102.9045 19.5362
44 A 1108.8679 14.1126
45 A 1179.4987 0.1393
46 A 1181.9565 4.9723
47 A 1197.2812 72.8811
48 A 1201.6132 1.0343
49 A 1204.6703 7.9879
50 A 1226.5348 7.5703
51 A 1270.0555 262.3856
52 A 1297.4505 122.5312
53 A 1330.2536 29.1064
54 A 1343.5866 7.7305
55 A 1358.0213 18.7283
56 A 1376.2508 1.3747
57 A 1415.5626 86.7669
58 A 1481.5407 23.0959
59 A 1487.9705 6.4840
60 A 1527.5167 1.4911
61 A 1528.9845 9.7409
62 A 1612.2422 40.1454
63 A 1620.7180 2.2434
64 A 1631.9339 84.4947
65 A 1636.2248 3.5434
66 A 1693.2327 388.3815
67 A 3040.5207 34.8350
68 A 3158.6800 8.0704
69 A 3162.8252 1.6405
70 A 3171.2954 7.7342
71 A 3172.1247 0.3555
72 A 3179.5168 36.7755
73 A 3182.1160 9.6839
74 A 3189.4951 19.5520
75 A 3190.6183 18.3802
76 A 3200.5419 12.0431
77 A 3207.5609 6.8200
78 A 3637.2725 198.1974
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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