WebMO Job Summary

200462: Anisole (-90 °), TS Opt + Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivit
Stoichiometry C7H8O
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -346.872469092 Hartree
ZPE 0.131781 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -346.734360 Hartree
Enthalpy -346.733416 Hartree
Free Energy -346.771192 Hartree
Cv 24.606 cal/mol-K
Entropy 79.506 cal/mol-K
Dipole Moment 1.3108 Debye
Server batch (202851)
CPU time 3115.9 sec

Geometry Sequence Energies

Step Energy  
0 -346.869664812  
1 -346.872340707  
2 -346.872464260  
3 -346.872468945  
4 -346.872469092  
5 -346.872469092  
6 -346.872469092  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.84348 0.16156110238
b 1.55074 0.05172711850
c 1.25973 0.04202006976

Partial Charges

Atom Symbol Charge
1 C -0.051494  
2 C 0.114126  
3 O -0.404360  
4 C -0.154705  
5 C -0.051494  
6 C -0.057878  
7 C -0.128593  
8 C -0.057878  
9 H 0.090678  
10 H 0.084201  
11 H 0.082846  
12 H 0.084201  
13 H 0.090678  
14 H 0.125031  
15 H 0.117320  
16 H 0.117320  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" -33.4579 3.7270
2 A' 150.7520 2.4824
3 A" 166.3487 0.3675
4 A' 324.3651 1.0709
5 A" 407.3913 4.0292
6 A" 424.3076 0.0191
7 A' 506.5346 11.0295
8 A' 579.3905 10.8592
9 A" 632.0195 0.0225
10 A' 708.4636 41.6167
11 A' 782.2512 16.3201
12 A' 807.6665 26.5592
13 A" 839.2230 0.0197
14 A' 924.4631 3.7794
15 A" 971.3275 0.0002
16 A' 991.7260 0.2329
17 A' 1017.7959 14.2526
18 A' 1037.3707 31.0844
19 A' 1044.1539 44.8014
20 A" 1091.6075 7.4668
21 A" 1168.4493 2.0248
22 A" 1180.6712 0.0003
23 A' 1182.0092 21.1193
24 A' 1200.1562 9.5059
25 A' 1251.4627 165.4500
26 A" 1311.9146 0.4992
27 A" 1346.1979 0.1163
28 A' 1471.3711 4.8035
29 A" 1484.0461 0.7381
30 A" 1489.2590 9.2895
31 A' 1502.6409 11.1340
32 A' 1529.0177 64.1060
33 A" 1624.9039 5.5284
34 A' 1633.9647 39.5195
35 A' 2999.2677 54.1435
36 A" 3054.3997 33.9864
37 A' 3120.7981 29.8201
38 A' 3161.9241 1.3889
39 A" 3169.1351 5.1498
40 A' 3180.0223 16.9730
41 A" 3185.1588 16.3880
42 A' 3191.1421 4.8069
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL THAT COUNTS.