WebMO Job Summary

72943: C14H12O2 benzoin D, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C14H12O2
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -691.147050884 Hartree
ZPE 0.224324 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -690.909334 Hartree
Enthalpy -690.908389 Hartree
Free Energy -690.964572 Hartree
Cv 51.920 cal/mol-K
Entropy 118.245 cal/mol-K
Dipole Moment 2.5756 Debye
Server batch (74434)
CPU time 5729.6 sec

Geometry Sequence Energies

Step Energy  
0 -691.143969066  
1 -691.145972059  
2 -691.143726347  
3 -691.146374310  
4 -691.146813399  
5 -691.146895365  
6 -691.146982017  
7 -691.147018075  
8 -691.147045229  
9 -691.147050431  
10 -691.147051012  
11 -691.147050898  
12 -691.147050884  
13 -691.147050884  
14 -691.147050884  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.65352 0.05515549027
b 0.25170 0.00839580828
c 0.24135 0.00805056944

Partial Charges

Atom Symbol Charge
1 C -0.043458  
2 C 0.411495  
3 C 0.072529  
4 C -0.162613  
5 C -0.138364  
6 C -0.117151  
7 C -0.134398  
8 C -0.155140  
9 H 0.162701  
10 H 0.136948  
11 H 0.136162  
12 H 0.134604  
13 H 0.156707  
14 O -0.448732  
15 C 0.141650  
16 C -0.182833  
17 C -0.129847  
18 C -0.124977  
19 C -0.133918  
20 C -0.153247  
21 H 0.145324  
22 H 0.132790  
23 H 0.131041  
24 H 0.130760  
25 H 0.126329  
26 O -0.624978  
27 H 0.398460  
28 H 0.132157  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 26.3705 1.7730
2 A 35.1699 0.1296
3 A 59.8498 0.9178
4 A 70.5412 0.9682
5 A 144.3070 0.1712
6 A 161.5790 0.0874
7 A 198.0579 0.7129
8 A 234.7951 1.9683
9 A 274.3015 4.9525
10 A 303.2377 120.6480
11 A 324.3070 3.9377
12 A 406.7431 9.2869
13 A 416.4471 0.0245
14 A 416.9379 0.3326
15 A 440.1806 0.3250
16 A 483.6674 4.6764
17 A 526.4516 3.5937
18 A 615.2928 45.5075
19 A 632.1198 1.5250
20 A 634.6772 2.6469
21 A 668.3708 8.2628
22 A 700.2896 6.6864
23 A 712.1007 27.8674
24 A 715.9732 34.5632
25 A 758.1296 51.2464
26 A 793.2113 11.6733
27 A 827.1287 20.7034
28 A 860.0149 0.0450
29 A 868.1227 0.2642
30 A 874.6197 7.1456
31 A 931.4906 0.1694
32 A 957.3478 1.6510
33 A 966.7978 0.0642
34 A 986.8832 0.3349
35 A 995.5704 1.1387
36 A 1004.1707 44.4749
37 A 1010.6478 21.0633
38 A 1019.7138 0.9365
39 A 1020.4671 0.2437
40 A 1050.2182 53.1662
41 A 1059.9836 0.9897
42 A 1063.5550 17.9418
43 A 1115.7582 5.1783
44 A 1117.3686 0.5036
45 A 1193.4843 1.0822
46 A 1193.8855 3.1179
47 A 1210.6916 47.2263
48 A 1214.1547 16.3259
49 A 1223.7339 13.6488
50 A 1235.0003 40.2818
51 A 1253.1407 204.1833
52 A 1332.1292 4.4688
53 A 1353.1882 8.8370
54 A 1366.8646 1.4080
55 A 1370.9509 3.0729
56 A 1397.3922 0.6409
57 A 1422.0719 26.6616
58 A 1495.5678 18.2369
59 A 1504.8625 9.8249
60 A 1540.1390 0.1911
61 A 1546.5232 4.6588
62 A 1637.4573 10.8863
63 A 1646.9864 0.3702
64 A 1658.2619 21.6246
65 A 1666.0270 0.4794
66 A 1781.1444 123.5300
67 A 2979.7935 44.2109
68 A 3174.2415 8.3871
69 A 3184.6269 0.1711
70 A 3185.0446 1.1549
71 A 3196.0035 25.9148
72 A 3196.3938 18.1902
73 A 3207.1134 44.0415
74 A 3207.5075 18.6816
75 A 3216.8379 7.5028
76 A 3226.4002 7.5241
77 A 3236.4416 3.7420
78 A 3729.9851 19.8877
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

Any fool can criticize, condemn, and complain -- and most do. -- Dale Carnegie