WebMO Job Summary

262143: C10H16O camphor, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C10H16O
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -466.061435727 Hartree
ZPE 0.239877 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -465.810823 Hartree
Enthalpy -465.809879 Hartree
Free Energy -465.856281 Hartree
Cv 43.825 cal/mol-K
Entropy 97.662 cal/mol-K
Dipole Moment 3.2700 Debye
Server class (263088)
CPU time 20223.4 sec

Geometry Sequence Energies

Step Energy (au)  
0 -465.970599217  
1 -466.020969801  
2 -466.028462630  
3 -466.053044323  
4 -466.059296766  
5 -466.061095131  
6 -466.061353454  
7 -466.061420926  
8 -466.061432283  
9 -466.061434667  
10 -466.061435727  
11 -466.061435727  
12 -466.061435727  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.44359 0.04815297922
b 1.17512 0.03919778395
c 1.09145 0.03640685317

Partial Charges

Atom Symbol Charge
1 C -0.329599  
2 C -0.343920  
3 C 0.583960  
4 C 0.200198  
5 C -0.348504  
6 C -0.020695  
7 C 0.076610  
8 C -0.416898  
9 H 0.137536  
10 H 0.133657  
11 H 0.128399  
12 C -0.450475  
13 H 0.127493  
14 H 0.132026  
15 H 0.125430  
16 H 0.074817  
17 H 0.140917  
18 H 0.131397  
19 O -0.455120  
20 C -0.466486  
21 H 0.133978  
22 H 0.153071  
23 H 0.124862  
24 H 0.110503  
25 H 0.106314  
26 H 0.108548  
27 H 0.101979  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 109.4918 4.0481
2 A 168.3450 0.0966
3 A 182.1580 0.0842
4 A 213.0970 0.2518
5 A 223.5841 0.2955
6 A 238.0847 0.7330
7 A 260.4733 0.6200
8 A 287.1730 0.3963
9 A 298.6308 1.8005
10 A 382.3164 0.7000
11 A 392.3026 0.2369
12 A 414.7493 1.2336
13 A 473.1994 0.6043
14 A 522.5239 4.2112
15 A 557.2445 2.4407
16 A 571.3671 0.8842
17 A 616.1271 0.9642
18 A 644.4457 2.3710
19 A 707.4741 0.4293
20 A 748.5471 7.7179
21 A 832.3301 0.3408
22 A 856.0807 1.7404
23 A 866.8367 0.5384
24 A 920.1973 1.1929
25 A 938.5705 3.5599
26 A 942.1803 0.3355
27 A 953.6659 2.1123
28 A 959.5799 2.0930
29 A 996.7505 0.0566
30 A 1028.7363 2.1654
31 A 1035.9210 24.6443
32 A 1053.4618 17.0735
33 A 1100.2146 1.4253
34 A 1117.6931 4.3254
35 A 1143.3872 1.2380
36 A 1166.0261 0.4597
37 A 1186.3684 3.7347
38 A 1212.4945 1.0405
39 A 1223.2766 4.0638
40 A 1242.6314 2.3302
41 A 1263.2507 0.1625
42 A 1271.5513 2.7565
43 A 1296.7758 7.5234
44 A 1324.4748 2.1955
45 A 1333.2338 0.8821
46 A 1342.6284 4.3690
47 A 1408.2850 6.5075
48 A 1414.9467 6.7381
49 A 1429.7839 10.5882
50 A 1462.2276 12.6305
51 A 1485.4752 3.8956
52 A 1489.2709 6.3731
53 A 1493.4341 6.5087
54 A 1498.7650 4.1403
55 A 1503.8037 3.7201
56 A 1513.2767 0.4624
57 A 1518.2926 6.1532
58 A 1527.0810 6.5358
59 A 1800.3087 266.6940
60 A 3024.3480 13.1672
61 A 3028.4241 22.4437
62 A 3031.3646 40.2713
63 A 3046.7631 26.0899
64 A 3053.6849 15.5691
65 A 3055.0148 29.1802
66 A 3073.2558 12.0478
67 A 3073.6139 1.8120
68 A 3076.5032 25.4936
69 A 3080.8996 53.2414
70 A 3088.1319 1.1560
71 A 3090.1559 15.8179
72 A 3093.4878 12.9368
73 A 3094.5528 69.4476
74 A 3103.0205 21.3826
75 A 3115.9134 26.8866
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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