WebMO Job Summary

385173: C11H16O (S),(R)-alpha-(1-methylpropyl)-benzenemethanol, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C11H16O
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -504.02655122 Hartree
ZPE 0.247424 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -503.766793 Hartree
Enthalpy -503.765849 Hartree
Free Energy -503.818097 Hartree
Cv 47.152 cal/mol-K
Entropy 109.966 cal/mol-K
Dipole Moment 1.4959 Debye
Server batch (396358)
CPU time 4224.1 sec

Geometry Sequence Energies

Step Energy  
0 -503.972079611  
1 -504.006175233  
2 -504.017702391  
3 -504.019560539  
4 -504.023616549  
5 -504.025446206  
6 -504.025822138  
7 -504.026029131  
8 -504.026130610  
9 -504.026214538  
10 -504.026331531  
11 -504.026388908  
12 -504.026458404  
13 -504.026521571  
14 -504.026544230  
15 -504.026549557  
16 -504.026551205  
17 -504.026551420  
18 -504.026551220  
19 -504.026551220  
20 -504.026551220  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.01830 0.06732324133
b 0.49500 0.01651142271
c 0.44787 0.01493933513

Partial Charges

Atom Symbol Charge
1 C 0.061797  
2 C -0.083932  
3 C -0.246067  
4 C -0.450276  
5 H 0.145060  
6 H 0.145366  
7 H 0.139157  
8 H 0.128528  
9 H 0.145284  
10 C -0.481860  
11 H 0.156240  
12 H 0.132850  
13 H 0.158670  
14 H 0.124623  
15 C 0.132016  
16 C -0.190462  
17 C -0.128687  
18 C -0.128305  
19 C -0.133181  
20 C -0.180705  
21 H 0.125538  
22 H 0.128383  
23 H 0.127799  
24 H 0.128464  
25 H 0.129231  
26 O -0.627953  
27 H 0.392841  
28 H 0.149581  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 32.5183 0.4019
2 A 59.8852 0.0484
3 A 75.8671 0.0644
4 A 106.3893 0.8816
5 A 196.2975 0.8238
6 A 213.5115 1.3918
7 A 230.3611 1.5463
8 A 258.5800 3.1211
9 A 272.1756 0.3556
10 A 313.1810 2.7705
11 A 324.8607 0.4899
12 A 361.1464 134.0418
13 A 413.7986 5.0716
14 A 424.9119 20.7992
15 A 445.7613 0.3693
16 A 502.4867 6.4860
17 A 630.6359 18.4973
18 A 635.5046 0.0706
19 A 657.6838 7.5623
20 A 716.8255 18.8123
21 A 750.7815 22.4277
22 A 784.7417 4.8894
23 A 826.1197 5.0424
24 A 828.7083 4.0806
25 A 864.8267 0.2959
26 A 924.1365 11.1803
27 A 931.6253 3.1565
28 A 971.1148 2.7632
29 A 972.0769 7.4427
30 A 996.6518 0.2441
31 A 1006.9451 14.5819
32 A 1018.0388 0.1379
33 A 1033.5523 18.8220
34 A 1060.4717 4.4641
35 A 1064.5704 15.6540
36 A 1105.9691 27.8089
37 A 1121.0845 12.7064
38 A 1158.5775 10.4052
39 A 1192.8651 0.1662
40 A 1201.3603 7.3636
41 A 1214.7690 6.8749
42 A 1219.5419 5.5692
43 A 1251.6836 19.4779
44 A 1297.6740 1.6490
45 A 1314.9023 5.7783
46 A 1341.7670 1.6977
47 A 1355.8242 1.0608
48 A 1367.1346 0.5774
49 A 1387.1443 3.0801
50 A 1401.8379 2.8237
51 A 1434.6107 41.9189
52 A 1438.7906 14.9984
53 A 1443.0498 0.9396
54 A 1494.5694 10.5026
55 A 1516.1446 0.3726
56 A 1529.0941 5.8055
57 A 1535.3624 4.3254
58 A 1538.5955 5.4313
59 A 1544.8192 5.5321
60 A 1545.3623 5.9217
61 A 1642.4144 0.6025
62 A 1664.3218 4.3115
63 A 3030.2252 19.9929
64 A 3031.5148 8.0518
65 A 3038.9900 25.5637
66 A 3043.7236 27.4466
67 A 3047.1447 35.1280
68 A 3076.6933 11.5940
69 A 3106.0418 14.4512
70 A 3107.8997 64.1136
71 A 3116.1030 49.2551
72 A 3132.0196 25.5143
73 A 3176.8059 5.7836
74 A 3184.2150 2.5014
75 A 3194.0487 34.5126
76 A 3206.1280 29.2262
77 A 3217.6096 10.1332
78 A 3731.5281 9.2595
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE