WebMO Job Summary

567382: 3. Isoborneol 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 -467.082860419 Hartree
ZPE 0.266527 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -466.805450 Hartree
Enthalpy -466.804506 Hartree
Free Energy -466.850980 Hartree
Cv 45.331 cal/mol-K
Entropy 97.814 cal/mol-K
Dipole Moment 1.4337 Debye
Server chem344 (2213821)
CPU time 178883.1 sec

Geometry Sequence Energies

Step Energy  
0 -467.072252792  
1 -467.082280315  
2 -467.082639577  
3 -467.082656768  
4 -467.082785165  
5 -467.082797792  
6 -467.082817557  
7 -467.082836281  
8 -467.082850573  
9 -467.082858122  
10 -467.082860765  
11 -467.082860790  
12 -467.082860419  
13 -467.082860419  
14 -467.082860419  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.41613 0.04723701221
b 1.17816 0.03929918744
c 1.10005 0.03669371829

Partial Charges

Atom Symbol Charge
1 C -0.059606  
2 C 0.073207  
3 C -0.377462  
4 C -0.321690  
5 C -0.107624  
6 C -0.352309  
7 H 0.144990  
8 H 0.155816  
9 C 0.054174  
10 C -0.437304  
11 H 0.138474  
12 H 0.145622  
13 H 0.146835  
14 C -0.442995  
15 H 0.147309  
16 H 0.136475  
17 H 0.150137  
18 H 0.138110  
19 H 0.139773  
20 H 0.146514  
21 H 0.146793  
22 H 0.155296  
23 C -0.373300  
24 H 0.154586  
25 H 0.132818  
26 H 0.141139  
27 O -0.384020  
28 H 0.254215  
29 H 0.154026  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 103.1846 0.4632
2 A 178.5062 0.6451
3 A 211.2920 0.0927
4 A 234.5395 0.0224
5 A 253.5594 0.1332
6 A 265.1972 10.9401
7 A 275.7995 1.3384
8 A 291.5674 43.5281
9 A 293.2706 46.7077
10 A 356.4342 7.1726
11 A 392.2864 0.9109
12 A 407.0114 0.2828
13 A 424.3570 4.2213
14 A 436.7341 0.2642
15 A 497.9389 1.6307
16 A 535.4751 1.5138
17 A 592.8204 0.3470
18 A 641.9899 0.6884
19 A 663.1287 4.4469
20 A 746.0679 0.8806
21 A 802.4728 2.7986
22 A 862.1251 0.1381
23 A 877.5547 4.8984
24 A 887.1978 1.9121
25 A 932.3454 5.3321
26 A 946.4597 4.8216
27 A 963.4161 2.0467
28 A 966.1682 1.0797
29 A 980.0801 1.2692
30 A 987.8402 6.8111
31 A 1015.2806 0.6095
32 A 1041.7513 4.8358
33 A 1046.4831 2.7509
34 A 1105.5015 10.8170
35 A 1115.7033 18.0110
36 A 1140.0482 59.8581
37 A 1170.9813 4.2828
38 A 1178.4220 0.5181
39 A 1202.2114 5.4573
40 A 1225.2689 6.1365
41 A 1235.2197 1.4575
42 A 1250.3494 34.0673
43 A 1251.6619 2.5030
44 A 1275.9760 0.4800
45 A 1290.1327 0.1079
46 A 1308.0468 0.4231
47 A 1317.2603 4.5476
48 A 1331.0181 5.2375
49 A 1349.8456 3.3649
50 A 1369.6557 10.7791
51 A 1407.1101 5.5717
52 A 1411.8630 5.3085
53 A 1426.8600 9.1408
54 A 1438.3025 6.1054
55 A 1482.6212 3.0964
56 A 1486.6146 1.0932
57 A 1493.5129 2.4823
58 A 1501.6301 9.4608
59 A 1503.5035 11.7168
60 A 1510.9275 0.0787
61 A 1516.1023 1.2619
62 A 1530.8030 9.1253
63 A 1536.1163 4.0097
64 A 3036.8650 32.4136
65 A 3042.6124 23.9922
66 A 3047.2573 8.9082
67 A 3051.8768 47.7410
68 A 3068.8279 33.9825
69 A 3073.1649 21.6814
70 A 3077.9256 30.9495
71 A 3095.3839 37.5798
72 A 3103.3493 6.9398
73 A 3105.1208 6.5336
74 A 3106.1774 18.0608
75 A 3109.9600 32.7292
76 A 3118.3029 11.4510
77 A 3123.5764 57.9602
78 A 3132.6398 11.4012
79 A 3150.1468 20.5732
80 A 3177.2217 5.7480
81 A 3897.9279 44.5871
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER, ANNOUNCING THAT HE WAS GOING TO A FAT FARM: "A WAIST IS A TERRIBLE THING TO MIND."