WebMO Job Summary

46090: C14H14O2 R,S-hydrobenzoin, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C14H14O2
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -692.568611197 Hartree
ZPE 0.246567 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -692.308244 Hartree
Enthalpy -692.307300 Hartree
Free Energy -692.364026 Hartree
Cv 54.498 cal/mol-K
Entropy 119.390 cal/mol-K
Dipole Moment 2.2122 Debye
Server class (46937)
CPU time 38271.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -692.520125773  
1 -692.557145572  
2 -692.562381259  
3 -692.564279220  
4 -692.567493880  
5 -692.568129448  
6 -692.568428667  
7 -692.568523156  
8 -692.568560616  
9 -692.568599990  
10 -692.568608812  
11 -692.568610756  
12 -692.568611042  
13 -692.568611187  
14 -692.568611197  
15 -692.568611197  
16 -692.568611197  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.75937 0.02532985670
b 0.43023 0.01435092807
c 0.34098 0.01137386852

Partial Charges

Atom Symbol Charge
1 C -0.173125  
2 C 0.055932  
3 C 0.844424  
4 C -0.486886  
5 C -0.292115  
6 C -0.074892  
7 C -0.209368  
8 C -0.249297  
9 H 0.085839  
10 H 0.084494  
11 H 0.084188  
12 H 0.084647  
13 H 0.096501  
14 O -0.421998  
15 H 0.273154  
16 H 0.096579  
17 C 0.988071  
18 C -0.219633  
19 C -0.208514  
20 C -0.086009  
21 C -0.075700  
22 C -0.598225  
23 H 0.084832  
24 H 0.081945  
25 H 0.081598  
26 H 0.082743  
27 H 0.114568  
28 O -0.406515  
29 H 0.253797  
30 H 0.108965  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 28.1337 0.1769
2 A 36.9220 0.1940
3 A 42.0155 0.0906
4 A 95.5482 2.0729
5 A 110.7934 1.3923
6 A 201.7201 0.4457
7 A 225.3907 1.9285
8 A 232.4471 2.2503
9 A 269.1022 10.1048
10 A 290.5567 43.5771
11 A 318.8631 72.0239
12 A 377.3374 21.6973
13 A 406.3431 2.2349
14 A 413.6162 5.0546
15 A 414.9437 0.9784
16 A 443.4770 124.9530
17 A 507.2395 5.2385
18 A 519.0756 1.0867
19 A 587.3847 45.8418
20 A 635.5228 0.1213
21 A 636.5641 0.4665
22 A 648.2571 17.6464
23 A 709.5154 24.8370
24 A 712.3932 24.4658
25 A 716.3695 82.9394
26 A 757.1205 20.9550
27 A 785.7912 20.7583
28 A 811.2008 9.5066
29 A 854.3794 0.7065
30 A 856.7935 2.0026
31 A 860.7289 11.1245
32 A 922.3291 2.0858
33 A 933.7163 3.3194
34 A 955.9605 9.8045
35 A 981.0780 0.2932
36 A 982.2042 0.2398
37 A 999.8336 0.5934
38 A 1000.7265 0.6205
39 A 1020.7969 0.3814
40 A 1021.2117 0.1601
41 A 1034.5489 68.1061
42 A 1049.4283 15.4278
43 A 1051.8672 4.5426
44 A 1070.1844 55.5505
45 A 1107.1403 14.4506
46 A 1111.2816 10.1747
47 A 1182.3134 0.5287
48 A 1183.6126 0.1253
49 A 1195.0769 3.5966
50 A 1200.4714 16.4243
51 A 1205.4190 2.8580
52 A 1209.3608 34.0536
53 A 1235.4395 26.0621
54 A 1248.2452 14.9876
55 A 1298.4126 9.3624
56 A 1330.8659 2.3344
57 A 1340.3680 8.3701
58 A 1354.1277 0.7047
59 A 1363.5329 8.5542
60 A 1369.3247 15.1036
61 A 1408.8872 33.8556
62 A 1433.3660 17.2060
63 A 1487.4784 10.0695
64 A 1489.0425 7.7400
65 A 1531.3085 5.4652
66 A 1533.5096 8.0324
67 A 1622.7023 0.4691
68 A 1623.8557 0.3587
69 A 1642.4799 1.2914
70 A 1645.6142 2.7900
71 A 2978.7341 30.0708
72 A 3007.2912 35.5217
73 A 3147.2658 7.5238
74 A 3157.4362 2.9457
75 A 3160.9751 1.0115
76 A 3164.0022 1.5656
77 A 3171.4265 20.8849
78 A 3173.8349 19.3821
79 A 3183.5211 18.7214
80 A 3184.8861 18.5984
81 A 3195.7674 5.5007
82 A 3203.3126 2.1672
83 A 3794.9028 53.2117
84 A 3824.1923 35.8871
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

HE THAT RISETH LATE MUST TROT ALL DAY. -- BENJAMIN FRANKLIN