WebMO Job Summary

262138: C10H18O isoborneol, 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 C10H18O
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -467.26008913 Hartree
ZPE 0.263534 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -466.985351 Hartree
Enthalpy -466.984406 Hartree
Free Energy -467.031464 Hartree
Cv 46.250 cal/mol-K
Entropy 99.040 cal/mol-K
Dipole Moment 1.4584 Debye
Server class (263083)
CPU time 20902 sec

Geometry Sequence Energies

Step Energy (au)  
0 -467.250870041  
1 -467.259702430  
2 -467.260007844  
3 -467.260043929  
4 -467.260063571  
5 -467.260071861  
6 -467.260079042  
7 -467.260084251  
8 -467.260087280  
9 -467.260088903  
10 -467.260089130  
11 -467.260089130  
12 -467.260089130  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.39599 0.04656521413
b 1.15779 0.03861971738
c 1.08485 0.03618670087

Partial Charges

Atom Symbol Charge
1 C -0.289528  
2 C -0.488244  
3 C 0.645058  
4 C -0.084589  
5 C -0.373444  
6 C -0.065744  
7 C 0.190429  
8 C -0.501274  
9 H 0.151283  
10 H 0.123622  
11 H 0.116710  
12 C -0.407253  
13 H 0.123310  
14 H 0.127936  
15 H 0.120767  
16 H 0.068204  
17 H 0.115510  
18 H 0.099603  
19 O -0.459640  
20 H 0.270473  
21 H 0.063106  
22 C -0.331722  
23 H 0.153414  
24 H 0.121495  
25 H 0.121787  
26 H 0.090604  
27 H 0.103415  
28 H 0.101539  
29 H 0.093174  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 124.5184 1.5094
2 A 184.6136 2.3944
3 A 209.9364 13.3470
4 A 213.8296 81.0032
5 A 218.6841 0.8321
6 A 230.0368 0.1407
7 A 246.9219 2.2512
8 A 263.0839 0.9401
9 A 281.9811 4.3785
10 A 332.0633 2.1355
11 A 385.4148 0.5899
12 A 396.1869 0.7439
13 A 418.7072 4.3589
14 A 432.2203 0.1119
15 A 487.8137 0.9776
16 A 530.0215 2.0940
17 A 580.4670 0.2797
18 A 626.8700 0.1921
19 A 649.2928 4.7512
20 A 721.3910 0.7254
21 A 789.5123 2.3256
22 A 845.6907 2.4523
23 A 859.2731 5.7633
24 A 871.5378 1.4114
25 A 913.9621 7.2804
26 A 926.9100 3.3177
27 A 946.1837 1.6486
28 A 956.8707 1.3025
29 A 961.5307 2.1469
30 A 976.1810 4.6276
31 A 1001.0620 1.5931
32 A 1019.3393 33.2387
33 A 1036.4053 0.7346
34 A 1087.1796 51.3923
35 A 1106.8512 4.1601
36 A 1127.8487 15.8108
37 A 1147.1305 0.3520
38 A 1159.7942 5.0301
39 A 1191.8902 1.1366
40 A 1215.3107 2.6810
41 A 1223.8124 2.8434
42 A 1234.3118 10.7275
43 A 1244.7284 21.7536
44 A 1257.5372 0.7173
45 A 1280.0676 0.7739
46 A 1297.4776 1.1292
47 A 1311.9613 7.2825
48 A 1329.5657 1.8219
49 A 1338.3083 2.4172
50 A 1350.8416 6.5484
51 A 1405.9030 4.7535
52 A 1411.8469 5.4443
53 A 1424.9150 2.5589
54 A 1432.8238 10.7620
55 A 1484.7721 1.9237
56 A 1486.3674 1.1380
57 A 1492.4412 2.4612
58 A 1497.9800 14.6079
59 A 1501.4345 7.1535
60 A 1507.0633 0.2214
61 A 1513.5635 0.1804
62 A 1523.2718 10.9393
63 A 1529.8972 5.3894
64 A 2999.5268 34.5629
65 A 3020.1330 17.4917
66 A 3022.5404 29.4698
67 A 3028.1889 55.8360
68 A 3039.8998 35.8750
69 A 3042.6227 33.7115
70 A 3048.8620 51.7785
71 A 3065.6711 1.8797
72 A 3066.0439 22.2424
73 A 3069.2774 28.1744
74 A 3071.2876 43.0328
75 A 3075.4119 41.1649
76 A 3083.7503 27.6397
77 A 3088.5229 73.3647
78 A 3106.1649 14.9153
79 A 3115.1261 32.9246
80 A 3147.7038 9.0527
81 A 3831.7127 33.1915
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492