WebMO Job Summary

630960: C14H12O2 benzoin D (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 -691.369054245 Hartree
ZPE 0.222685 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -691.132824 Hartree
Enthalpy -691.131880 Hartree
Free Energy -691.188979 Hartree
Cv 52.254 cal/mol-K
Entropy 120.175 cal/mol-K
Dipole Moment 4.1380 Debye
Server batch (644235)
CPU time 96159.8 sec

Geometry Sequence Energies

Step Energy  
0 -691.367946225  
1 -691.368569097  
2 -691.367815174  
3 -691.368776790  
4 -691.368949452  
5 -691.369023189  
6 -691.369045138  
7 -691.369049743  
8 -691.369050658  
9 -691.369050824  
10 -691.369051181  
11 -691.369051769  
12 -691.369052453  
13 -691.369053769  
14 -691.369053939  
15 -691.369054342  
16 -691.369054434  
17 -691.369054354  
18 -691.369054245  
19 -691.369054245  
20 -691.369054245  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.67799 0.05597172161
b 0.25193 0.00840348025
c 0.24301 0.00810594108

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 17.4964 3.0182
2 A 31.3489 1.4788
3 A 49.1588 1.8109
4 A 67.7097 1.4638
5 A 133.2758 1.1578
6 A 161.3596 0.3786
7 A 200.4892 1.0758
8 A 235.2887 1.9144
9 A 270.7890 175.1452
10 A 270.9568 26.8315
11 A 323.7919 3.2044
12 A 406.6854 9.4637
13 A 412.2069 2.1442
14 A 415.3392 0.1063
15 A 456.0761 1.0067
16 A 475.4553 11.1359
17 A 514.6846 7.8277
18 A 617.4044 77.9207
19 A 632.2387 2.9411
20 A 634.5389 2.8648
21 A 658.8748 21.6886
22 A 697.9012 40.4011
23 A 705.7620 63.9085
24 A 712.2007 80.2519
25 A 754.1675 86.3288
26 A 790.8256 20.2023
27 A 826.4500 35.7838
28 A 855.7195 1.7050
29 A 858.4775 0.0140
30 A 865.5801 12.0493
31 A 939.7878 2.3235
32 A 955.6962 0.7088
33 A 988.7610 0.0071
34 A 995.7672 0.2312
35 A 1000.2690 64.8902
36 A 1009.2361 0.5847
37 A 1016.9594 1.3659
38 A 1018.4667 3.4557
39 A 1021.0385 14.7284
40 A 1036.3720 116.3469
41 A 1048.0089 3.3931
42 A 1051.0975 23.9943
43 A 1102.8833 7.4844
44 A 1106.2812 5.9077
45 A 1178.0015 0.6310
46 A 1182.3567 9.8812
47 A 1196.5820 23.9790
48 A 1200.0406 52.6875
49 A 1207.2243 18.6959
50 A 1225.8220 33.9026
51 A 1234.6345 298.6137
52 A 1308.7256 4.9648
53 A 1329.3601 21.2744
54 A 1348.9669 2.6964
55 A 1357.5902 6.4333
56 A 1389.5979 5.3104
57 A 1396.1525 27.0265
58 A 1481.0822 26.4602
59 A 1487.6045 11.4420
60 A 1525.2411 2.3706
61 A 1529.5887 6.8734
62 A 1613.2339 25.0506
63 A 1621.6600 1.1701
64 A 1631.0106 67.4674
65 A 1639.6249 1.5769
66 A 1718.0302 340.5388
67 A 2994.0005 47.4220
68 A 3156.2631 9.9311
69 A 3164.6648 0.4502
70 A 3169.0309 0.1428
71 A 3173.7081 22.3696
72 A 3178.6894 13.0314
73 A 3182.7338 33.6974
74 A 3187.8951 22.3788
75 A 3189.3142 15.0082
76 A 3197.2691 15.3694
77 A 3208.8048 7.1581
78 A 3800.0178 77.6134
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

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