WebMO Job Summary

72853: C14H12O2 benzoin A, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C14H12O2
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -691.143685302 Hartree
ZPE 0.224074 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -690.906112 Hartree
Enthalpy -690.905168 Hartree
Free Energy -690.962025 Hartree
Cv 52.049 cal/mol-K
Entropy 119.668 cal/mol-K
Dipole Moment 3.6189 Debye
Server batch (74344)
CPU time 7775.3 sec

Geometry Sequence Energies

Step Energy  
0 -691.116353040  
1 -691.140388732  
2 -691.141230911  
3 -691.138411724  
4 -691.142235779  
5 -691.142505210  
6 -691.142123443  
7 -691.143055327  
8 -691.143337749  
9 -691.143490283  
10 -691.143640450  
11 -691.143595816  
12 -691.143639125  
13 -691.143662611  
14 -691.143666024  
15 -691.143683216  
16 -691.143679687  
17 -691.143684317  
18 -691.143685163  
19 -691.143685302  
20 -691.143685302  
21 -691.143685302  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.65974 0.05536296714
b 0.25141 0.00838613492
c 0.24320 0.00811227880

Partial Charges

Atom Symbol Charge
1 C -0.038599  
2 C 0.387026  
3 C 0.060328  
4 C -0.204305  
5 C -0.133632  
6 C -0.117867  
7 C -0.131529  
8 C -0.151613  
9 H 0.169432  
10 H 0.144220  
11 H 0.143171  
12 H 0.142740  
13 H 0.153441  
14 O -0.440414  
15 C 0.180526  
16 C -0.176567  
17 C -0.130918  
18 C -0.124396  
19 C -0.135533  
20 C -0.142944  
21 H 0.142706  
22 H 0.128792  
23 H 0.127166  
24 H 0.127027  
25 H 0.120396  
26 O -0.626648  
27 H 0.397075  
28 H 0.130918  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 21.3055 0.9588
2 A 28.7305 0.2594
3 A 53.8855 2.1518
4 A 68.0287 0.2176
5 A 137.1416 1.1646
6 A 154.2539 7.1715
7 A 205.7473 3.1536
8 A 234.3839 6.3141
9 A 261.2685 11.0756
10 A 289.5800 62.6418
11 A 322.8621 4.5359
12 A 407.4622 3.8904
13 A 415.9308 0.5468
14 A 416.7927 0.7022
15 A 456.3922 0.4304
16 A 467.1147 0.5431
17 A 514.5400 6.2420
18 A 613.2957 38.4379
19 A 631.3841 1.0541
20 A 635.1121 1.6403
21 A 666.9346 4.1008
22 A 699.7926 2.8154
23 A 711.1245 28.2157
24 A 713.9924 32.8665
25 A 755.5311 52.6824
26 A 794.7377 6.5657
27 A 827.4861 24.4411
28 A 859.6724 0.0325
29 A 865.9818 2.5143
30 A 875.6666 1.9768
31 A 932.9788 1.5518
32 A 946.5883 0.6918
33 A 966.4192 0.0689
34 A 985.3165 1.7990
35 A 994.6588 0.7525
36 A 1005.0224 46.4457
37 A 1012.5836 0.0696
38 A 1017.8535 0.1956
39 A 1019.6934 0.8044
40 A 1051.9255 41.7853
41 A 1058.5420 0.7054
42 A 1062.4761 19.2478
43 A 1115.4275 3.6075
44 A 1117.5740 2.9656
45 A 1192.7564 0.6326
46 A 1195.3146 3.3616
47 A 1210.3285 28.6946
48 A 1211.5485 51.1100
49 A 1219.4678 46.4732
50 A 1231.0654 118.0215
51 A 1262.9760 68.0203
52 A 1335.8497 10.7712
53 A 1351.6157 17.4883
54 A 1363.2606 11.3737
55 A 1366.8382 3.6165
56 A 1372.7188 10.9640
57 A 1440.1972 16.9342
58 A 1493.7057 17.8088
59 A 1504.5206 7.4266
60 A 1538.4747 0.1787
61 A 1549.0853 4.5533
62 A 1636.0910 7.1454
63 A 1649.1628 0.6141
64 A 1656.1229 17.6138
65 A 1668.6697 0.5605
66 A 1787.1516 113.8172
67 A 2984.8822 39.6633
68 A 3172.0340 9.8770
69 A 3183.3042 1.4517
70 A 3187.9936 1.1626
71 A 3194.6406 31.8921
72 A 3195.5745 4.5562
73 A 3204.3553 24.8170
74 A 3206.7350 34.2987
75 A 3214.1692 17.2713
76 A 3225.2110 6.1357
77 A 3227.9107 6.5089
78 A 3730.2104 17.7293
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THEORY: SUPPOSITION WHICH HAS SCIENTIFIC BASIS, BUT NOT EXPERIMENTALLY PROVEN. FACT: A THEORY WHICH HAS BEEN PROVEN BY ENOUGH MONEY TO PAY FOR THE EXPERIMENTS. -- THE WIZARD OF ID