WebMO Job Summary

262137: C10H18O borneol, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

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 -467.26100616 Hartree
ZPE 0.263597 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -466.986197 Hartree
Enthalpy -466.985253 Hartree
Free Energy -467.032367 Hartree
Cv 46.246 cal/mol-K
Entropy 99.160 cal/mol-K
Dipole Moment 1.4480 Debye
Server class (263082)
CPU time 21928.4 sec

Geometry Sequence Energies

Step Energy (au)  
0 -467.251990782  
1 -467.260624781  
2 -467.260922546  
3 -467.260989440  
4 -467.261002448  
5 -467.261004638  
6 -467.261005378  
7 -467.261005589  
8 -467.261005745  
9 -467.261005911  
10 -467.261006078  
11 -467.261006160  
12 -467.261006160  
13 -467.261006160  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.47900 0.04933412968
b 1.10989 0.03702194536
c 1.04201 0.03475771228

Partial Charges

Atom Symbol Charge
1 C -0.254927  
2 C -0.595846  
3 C 0.893858  
4 C -0.020605  
5 C -0.413976  
6 C -0.069221  
7 C 0.138952  
8 C -0.438258  
9 H 0.120406  
10 H 0.129363  
11 H 0.124281  
12 C -0.423267  
13 H 0.124080  
14 H 0.127830  
15 H 0.126841  
16 H 0.064908  
17 H 0.107128  
18 H 0.104254  
19 H 0.069774  
20 O -0.491657  
21 H 0.269020  
22 C -0.494059  
23 H 0.118192  
24 H 0.142861  
25 H 0.124587  
26 H 0.127997  
27 H 0.094429  
28 H 0.099575  
29 H 0.093480  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 113.8007 0.3780
2 A 183.6576 0.0904
3 A 215.0725 10.7694
4 A 220.1880 2.4482
5 A 226.2779 30.0694
6 A 230.4444 7.6445
7 A 236.2535 51.2721
8 A 252.1385 0.4534
9 A 307.0026 2.3575
10 A 331.7922 4.2060
11 A 357.5209 0.7111
12 A 389.1740 0.9473
13 A 428.8565 0.1564
14 A 458.8026 2.3702
15 A 496.3336 0.2030
16 A 523.5080 4.3947
17 A 581.0860 0.4853
18 A 594.1379 0.5283
19 A 645.7773 1.8644
20 A 743.8094 0.5958
21 A 769.5541 3.1076
22 A 834.8948 7.2342
23 A 840.7313 0.8547
24 A 886.1621 0.0102
25 A 923.6661 0.5785
26 A 939.6167 3.4757
27 A 949.0485 12.3300
28 A 952.7035 0.6097
29 A 958.3957 1.4875
30 A 982.7303 3.5511
31 A 1006.3750 5.5562
32 A 1026.8475 17.9966
33 A 1046.8277 30.4121
34 A 1073.5704 35.0137
35 A 1103.7893 3.7997
36 A 1123.7076 18.9444
37 A 1153.0356 8.1884
38 A 1163.1787 1.3103
39 A 1187.6834 0.2858
40 A 1206.6676 14.8119
41 A 1221.2040 2.1271
42 A 1238.8200 2.5545
43 A 1254.5219 5.9991
44 A 1267.4450 14.0379
45 A 1279.7048 1.6778
46 A 1302.7657 0.6483
47 A 1318.0730 5.4231
48 A 1333.4980 2.1089
49 A 1336.4606 2.6116
50 A 1360.7955 6.4423
51 A 1404.2984 7.5751
52 A 1409.2351 5.5955
53 A 1421.1478 5.3639
54 A 1429.6085 6.2249
55 A 1484.6465 0.0126
56 A 1487.8048 2.6755
57 A 1495.0995 3.8016
58 A 1499.5377 11.4221
59 A 1501.1397 6.2440
60 A 1507.6898 1.3768
61 A 1511.9455 1.8139
62 A 1521.6404 8.3896
63 A 1527.1571 7.6200
64 A 3008.7519 25.4421
65 A 3019.2422 29.5907
66 A 3022.5984 13.8523
67 A 3029.2885 62.4539
68 A 3041.8867 23.8254
69 A 3043.8133 33.0688
70 A 3054.2836 39.5332
71 A 3064.2015 50.3956
72 A 3067.3961 1.9478
73 A 3074.4754 15.6262
74 A 3074.5035 66.1002
75 A 3075.9227 39.1961
76 A 3081.5520 36.9906
77 A 3084.4240 21.8835
78 A 3111.4174 21.5289
79 A 3113.5177 37.9474
80 A 3120.2419 23.8712
81 A 3839.3510 34.6319
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

UNDER MOST GREENE GRASSE LY MOST GREATE SNAKES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828.