WebMO Job Summary

61777: C7H8O anisole TS, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C7H8O
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -346.766502382 Hartree
ZPE 0.132875 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -346.627341 Hartree
Enthalpy -346.626397 Hartree
Free Energy -346.664079 Hartree
Cv 24.444 cal/mol-K
Entropy 79.309 cal/mol-K
Dipole Moment 1.3206 Debye
Server class (62569)
CPU time 265 sec

Geometry Sequence Energies

Step Energy (au)  
0 -346.733902738  
1 -346.757811586  
2 -346.766416647  
3 -346.766497314  
4 -346.766502382  
5 -346.766502382  
6 -346.766502382  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.80539 0.16029055674
b 1.54748 0.05161837660
c 1.25593 0.04189331541

Partial Charges

Atom Symbol Charge
1 C -0.202030  
2 O -0.521864  
3 C 0.340476  
4 C -0.156963  
5 C -0.139685  
6 C -0.126106  
7 C -0.139685  
8 C -0.156963  
9 H 0.133753  
10 H 0.131616  
11 H 0.128276  
12 H 0.131616  
13 H 0.133753  
14 H 0.161375  
15 H 0.141216  
16 H 0.141216  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" -41.37 (-43.0913) 3.3624
2 A' 146.85 (152.9716) 2.1121
3 A" 171.05 (178.1802) 0.3130
4 A' 312.57 (325.5969) 1.3525
5 A" 391.72 (408.0389) 4.9275
6 A" 409.17 (426.2195) 0.0285
7 A' 486.64 (506.9203) 6.7099
8 A' 557.06 (580.2681) 6.7186
9 A" 605.00 (630.2032) 0.0069
10 A' 682.22 (710.6472) 22.8104
11 A' 752.88 (784.2542) 18.7305
12 A' 777.79 (810.1935) 23.6006
13 A" 813.31 (847.1948) 0.0053
14 A' 885.21 (922.0894) 4.0334
15 A" 924.43 (962.9496) 0.0002
16 A' 949.24 (988.7933) 0.1425
17 A' 978.68 (1019.4535) 2.2037
18 A' 1005.32 (1047.2090) 7.8913
19 A' 1020.04 (1062.5432) 72.9296
20 A" 1056.37 (1100.3869) 6.2227
21 A" 1136.68 (1184.0423) 1.7053
22 A" 1142.34 (1189.9363) 0.0025
23 A' 1143.77 (1191.4265) 13.7757
24 A' 1166.07 (1214.6565) 7.0615
25 A' 1221.91 (1272.8207) 185.9792
26 A" 1275.75 (1328.9090) 0.2864
27 A" 1303.16 (1357.4602) 0.0070
28 A' 1436.63 (1496.4925) 18.4034
29 A" 1437.60 (1497.4949) 0.3913
30 A" 1455.23 (1515.8695) 6.3012
31 A' 1473.69 (1535.0967) 18.8432
32 A' 1484.40 (1546.2534) 47.7793
33 A" 1580.02 (1645.8566) 6.3547
34 A' 1590.87 (1657.1611) 34.6436
35 A' 2895.58 (3016.2267) 59.4982
36 A" 2949.32 (3072.2085) 43.2595
37 A' 3019.48 (3145.2919) 39.0480
38 A' 3054.51 (3181.7843) 1.2714
39 A" 3062.18 (3189.7720) 8.7309
40 A' 3073.52 (3201.5858) 27.0616
41 A" 3079.50 (3207.8109) 24.1350
42 A' 3084.51 (3213.0356) 4.9765
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

WHAT, THEN, IS TIME? IF NO ONE ASKS ME, I KNOW WHAT IT IS. IF I WISH TO EXPLAIN WHAT IT IS TO HIM WHO ASKS ME, I DO NOT KNOW. -- ST. AUGUSTINE (FIFTH CENTURY)