WebMO Job Summary

33172: C7H9N p-toluidine Cs, 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
Method B3LYP
Stoichiometry C7H9N
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -327.022519191 Hartree
ZPE 0.143706 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -326.871052 Hartree
Enthalpy -326.870108 Hartree
Free Energy -326.912107 Hartree
Cv 29.314 cal/mol-K
Entropy 88.394 cal/mol-K
Dipole Moment 1.3298 Debye
Server class (33609)
CPU time 1272.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -327.022519191  
1 -327.022519191  
2 -327.022519191  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.50436 0.18360568630
b 1.45242 0.04844751631
c 1.15871 0.03865040527

Partial Charges

Atom Symbol Charge
1 C -0.532868  
2 C 0.814653  
3 C -0.532603  
4 C -0.035611  
5 C 0.263820  
6 C -0.035611  
7 C -0.532603  
8 H 0.076316  
9 H 0.068336  
10 N -0.498347  
11 H 0.216319  
12 H 0.216319  
13 H 0.068336  
14 H 0.076316  
15 H 0.117368  
16 H 0.117368  
17 H 0.132492  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 12.9775 0.1142
2 A' 139.0106 3.8384
3 A" 266.9497 20.9818
4 A" 300.0906 0.2748
5 A' 319.8386 2.7086
6 A" 410.1159 0.0054
7 A" 420.3995 0.3235
8 A' 469.4336 1.6975
9 A' 507.1168 63.7736
10 A' 622.2432 276.4835
11 A" 661.6251 0.0615
12 A' 717.7220 2.9629
13 A' 752.2527 1.1720
14 A" 820.0654 0.0002
15 A' 824.4304 62.4791
16 A' 851.6165 4.1519
17 A' 936.3192 0.7350
18 A" 955.2004 0.0008
19 A" 1001.9777 0.0225
20 A' 1032.9789 0.0706
21 A' 1064.0794 8.0905
22 A" 1094.9554 2.4373
23 A" 1152.3229 9.5152
24 A' 1206.2163 8.3120
25 A' 1230.4606 0.1092
26 A' 1290.9374 79.8431
27 A" 1327.2571 5.9521
28 A" 1359.2851 0.5243
29 A' 1416.6274 0.0075
30 A" 1460.7116 0.2002
31 A' 1489.0326 6.3620
32 A" 1500.7086 8.6778
33 A' 1552.1730 101.5647
34 A" 1618.3660 2.9068
35 A' 1651.3788 6.0639
36 A' 1663.2303 108.3185
37 A' 3013.9617 45.0377
38 A' 3064.2841 21.4406
39 A" 3091.4920 17.5171
40 A' 3144.8114 29.4141
41 A" 3145.1756 0.0520
42 A" 3160.4450 39.5665
43 A' 3163.6416 0.2383
44 A' 3551.3770 13.5836
45 A" 3644.1364 14.0314
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE