WebMO Job Summary

200436: Anisole, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry C7H8O
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -346.877092467 Hartree
ZPE 0.132450 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -346.737741 Hartree
Enthalpy -346.736797 Hartree
Free Energy -346.775750 Hartree
Cv 26.460 cal/mol-K
Entropy 81.984 cal/mol-K
Dipole Moment 1.3347 Debye
Server batch (202825)
CPU time 4969.3 sec

Geometry Sequence Energies

Step Energy  
0 -346.877088692  
1 -346.877091792  
2 -346.877092186  
3 -346.877092354  
4 -346.877092441  
5 -346.877092467  
6 -346.877092467  
7 -346.877092467  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.06986 0.16911232637
b 1.56558 0.05222212762
c 1.20537 0.04020681534

Partial Charges

Atom Symbol Charge
1 C -0.143385  
2 O -0.445121  
3 C 0.304062  
4 C -0.160956  
5 C -0.056563  
6 C -0.090339  
7 C -0.311253  
8 C 0.088941  
9 H 0.084502  
10 H 0.081193  
11 H 0.079850  
12 H 0.082900  
13 H 0.089536  
14 H 0.135433  
15 H 0.130599  
16 H 0.130601  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 90.8290 4.2798
2 A 206.1416 0.1032
3 A 258.5631 2.4459
4 A 268.9608 0.4261
5 A 425.0491 0.0002
6 A 447.9531 0.8836
7 A 517.4851 10.8310
8 A 562.2419 6.8618
9 A 631.4448 0.4842
10 A 700.3963 29.1854
11 A 763.0819 59.2051
12 A 798.7315 15.5398
13 A 822.9528 0.2599
14 A 891.0999 6.7580
15 A 963.6546 0.1162
16 A 982.6224 0.1816
17 A 1013.2657 2.2005
18 A 1041.5669 3.4591
19 A 1064.4769 54.3861
20 A 1102.8086 10.1999
21 A 1170.1797 0.8896
22 A 1180.2508 3.4577
23 A 1196.4523 19.0163
24 A 1204.3116 9.7308
25 A 1271.2895 219.3358
26 A 1333.0853 28.7678
27 A 1360.5495 8.5728
28 A 1474.3477 7.2992
29 A 1490.4809 4.8288
30 A 1493.7109 8.6471
31 A 1506.4928 27.0576
32 A 1531.9760 85.1972
33 A 1623.7863 22.8517
34 A 1640.9209 70.7376
35 A 3005.2654 51.2726
36 A 3061.5839 35.9022
37 A 3129.8745 20.4378
38 A 3162.4890 1.7467
39 A 3169.7134 10.5326
40 A 3184.8862 18.5081
41 A 3191.8973 9.7886
42 A 3201.8760 5.0736
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS