WebMO Job Summary

200434: 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 -346.872468848 Hartree
ZPE 0.131783 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -346.734358 Hartree
Enthalpy -346.733414 Hartree
Free Energy -346.771189 Hartree
Cv 24.605 cal/mol-K
Entropy 79.503 cal/mol-K
Dipole Moment 1.3100 Debye
Server batch (202823)
CPU time 3277.4 sec

Geometry Sequence Energies

Step Energy  
0 -346.871066959  
1 -346.872408848  
2 -346.872465914  
3 -346.872463086  
4 -346.872468848  
5 -346.872468848  
6 -346.872468848  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.84419 0.16158478543
b 1.55061 0.05172278217
c 1.25960 0.04201573343

Partial Charges

Atom Symbol Charge
1 C -0.051427  
2 C 0.114284  
3 O -0.404386  
4 C -0.154732  
5 C -0.051427  
6 C -0.058042  
7 C -0.128416  
8 C -0.058042  
9 H 0.090626  
10 H 0.084185  
11 H 0.082848  
12 H 0.084185  
13 H 0.090626  
14 H 0.125046  
15 H 0.117336  
16 H 0.117336  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" -33.9113 3.7232
2 A' 150.5968 2.4870
3 A" 166.8354 0.3744
4 A' 324.3284 1.0758
5 A" 407.2896 4.0268
6 A" 424.2141 0.0188
7 A' 506.5415 11.0344
8 A' 579.3340 10.8515
9 A" 631.9999 0.0224
10 A' 708.4479 41.6126
11 A' 782.2308 16.3329
12 A' 807.7076 26.4851
13 A" 839.2601 0.0195
14 A' 924.5022 3.7938
15 A" 971.3497 0.0002
16 A' 991.6813 0.2330
17 A' 1017.7968 14.1539
18 A' 1037.3759 30.3894
19 A' 1044.1449 45.5299
20 A" 1091.7283 7.4735
21 A" 1168.7030 2.0366
22 A" 1180.6252 0.0003
23 A' 1182.1200 20.8950
24 A' 1200.1345 9.2345
25 A' 1251.9831 166.1839
26 A" 1311.7193 0.4945
27 A" 1346.3245 0.1192
28 A' 1471.4392 4.8016
29 A" 1484.2198 0.6212
30 A" 1489.5368 9.3889
31 A' 1502.3028 11.1593
32 A' 1529.0399 64.2854
33 A" 1624.5967 5.5282
34 A' 1634.2532 39.6318
35 A' 2999.1969 54.1534
36 A" 3054.7447 33.9168
37 A' 3120.2640 29.8859
38 A' 3161.9964 1.4373
39 A" 3169.1534 4.9932
40 A' 3179.9591 16.7458
41 A" 3185.0487 16.5846
42 A' 3191.1682 5.0066
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

BE CAREFUL NOT TO BECOME TOO GOOD OF A SONGBIRD OR THEY'LL THROW YOU INTO A CAGE. -- SNOOPY TO WOODSTOCK