WebMO Job Summary

567381: 3. Borneol Opt+Vib (C10H18O), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N M062X/cc-pVTZ OPT FREQ Geom=Connectivity
Stoichiometry C10H18O
Symmetry C1
Basis CC-pVTZ
RM062X Energy -467.083534875 Hartree
ZPE 0.266124 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -466.806292 Hartree
Enthalpy -466.805348 Hartree
Free Energy -466.852591 Hartree
Cv 45.571 cal/mol-K
Entropy 99.433 cal/mol-K
Dipole Moment 1.4026 Debye
Server chem344 (2213820)
CPU time 175120.5 sec

Geometry Sequence Energies

Step Energy  
0 -467.073233862  
1 -467.083103697  
2 -467.083394855  
3 -467.083451981  
4 -467.083503241  
5 -467.083514831  
6 -467.083525067  
7 -467.083533122  
8 -467.083534989  
9 -467.083534574  
10 -467.083534372  
11 -467.083534390  
12 -467.083534588  
13 -467.083534875  
14 -467.083534875  
15 -467.083534875  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.49498 0.04986716510
b 1.12807 0.03762836489
c 1.05797 0.03529008058

Partial Charges

Atom Symbol Charge
1 C -0.043448  
2 C 0.075060  
3 C -0.371228  
4 C -0.320211  
5 C -0.103833  
6 C -0.364156  
7 H 0.146721  
8 H 0.147903  
9 C 0.048967  
10 C -0.440418  
11 H 0.147074  
12 H 0.150391  
13 H 0.133986  
14 C -0.448152  
15 H 0.148953  
16 H 0.141568  
17 H 0.148247  
18 H 0.136603  
19 H 0.139836  
20 H 0.141849  
21 H 0.170246  
22 H 0.147630  
23 C -0.379858  
24 H 0.131394  
25 H 0.136513  
26 H 0.157042  
27 H 0.155549  
28 O -0.385485  
29 H 0.251259  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 72.1592 0.3034
2 A 172.1680 0.0306
3 A 205.8207 3.2207
4 A 223.4536 50.2659
5 A 225.5469 0.5354
6 A 241.2499 20.5296
7 A 243.2248 25.8812
8 A 262.1092 0.3172
9 A 320.8392 3.6868
10 A 352.0066 4.2763
11 A 374.6412 0.1683
12 A 402.7934 0.5338
13 A 434.9538 0.1973
14 A 462.5462 2.7975
15 A 502.7892 0.1794
16 A 528.1457 4.1537
17 A 585.5846 0.6950
18 A 601.8580 0.4294
19 A 661.6133 1.1875
20 A 764.3444 0.8740
21 A 789.1028 3.8905
22 A 849.5573 5.8072
23 A 856.3457 0.1230
24 A 905.5321 0.0190
25 A 941.3952 0.6064
26 A 956.8050 5.4489
27 A 968.2145 1.6944
28 A 969.6181 4.7399
29 A 975.0066 1.9997
30 A 1002.5436 3.9353
31 A 1009.5021 5.6008
32 A 1046.0896 0.5556
33 A 1059.6296 12.6680
34 A 1097.1425 17.2472
35 A 1115.1511 21.2048
36 A 1132.4360 40.6837
37 A 1172.1922 9.8208
38 A 1183.6273 1.8109
39 A 1205.5647 5.5535
40 A 1214.0343 18.6401
41 A 1232.2000 0.9646
42 A 1255.5877 4.8792
43 A 1266.7166 17.0763
44 A 1276.6934 7.0457
45 A 1289.0430 2.6827
46 A 1316.2174 0.6450
47 A 1326.0509 7.4184
48 A 1333.5430 2.9187
49 A 1346.0690 1.6186
50 A 1373.6197 10.8606
51 A 1404.9288 7.5700
52 A 1411.4575 5.1508
53 A 1424.0483 11.3902
54 A 1434.0758 3.1087
55 A 1481.9174 0.0051
56 A 1485.7396 2.5301
57 A 1494.1354 3.9423
58 A 1497.7938 12.6065
59 A 1504.1016 4.8872
60 A 1508.9282 2.7448
61 A 1515.8990 1.6214
62 A 1523.9657 6.8650
63 A 1536.3118 7.6002
64 A 3035.5485 20.7129
65 A 3040.6155 18.3809
66 A 3043.1789 18.1093
67 A 3047.7496 50.3950
68 A 3066.2220 22.0644
69 A 3075.8147 17.0828
70 A 3082.4263 33.1427
71 A 3091.4131 41.3893
72 A 3099.0086 1.5373
73 A 3104.8019 39.3642
74 A 3108.2819 20.7643
75 A 3111.9388 20.3119
76 A 3117.4207 23.6212
77 A 3120.4524 14.6820
78 A 3141.6396 23.3719
79 A 3146.8251 23.2238
80 A 3152.3732 9.2265
81 A 3902.6245 47.8689
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE