WebMO Job Summary

262301: C9H13N mesitylamine C1 (MeOH), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Methanol)
Method B3LYP
Stoichiometry C9H13N
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -405.684656801 Hartree
ZPE 0.198799 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -405.475939 Hartree
Enthalpy -405.474995 Hartree
Free Energy -405.520040 Hartree
Cv 38.941 cal/mol-K
Entropy 94.805 cal/mol-K
Dipole Moment 1.9104 Debye
Server class (263246)
CPU time 7797.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -405.684621268  
1 -405.684653186  
2 -405.684656185  
3 -405.684656801  
4 -405.684656801  
5 -405.684656801  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.73578 0.05789938852
b 1.25629 0.04190532372
c 0.73931 0.02466072712

Partial Charges

Atom Symbol Charge
1 C -0.424745  
2 C 1.204219  
3 C -0.799660  
4 C 0.541505  
5 C -1.158833  
6 C 1.098950  
7 C -0.856219  
8 N -0.570620  
9 H 0.248205  
10 H 0.247923  
11 C -0.422021  
12 H 0.127544  
13 H 0.139349  
14 H 0.149488  
15 H 0.089639  
16 C -0.512049  
17 H 0.120234  
18 H 0.134852  
19 H 0.134911  
20 H 0.089393  
21 H 0.149869  
22 H 0.139776  
23 H 0.128289  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -18.9834 0.1863
2 A 120.0076 0.9147
3 A 167.8625 10.4198
4 A 174.6251 0.6249
5 A 190.1382 1.6245
6 A 227.6762 4.2591
7 A 272.9365 3.0755
8 A 293.7859 1.4129
9 A 315.9312 21.7312
10 A 347.8584 10.7875
11 A 350.2335 19.8397
12 A 463.5239 2.9862
13 A 506.8777 1.0703
14 A 513.2697 0.1959
15 A 569.7129 15.3388
16 A 572.5918 8.8583
17 A 575.4166 62.2911
18 A 642.7439 359.9849
19 A 757.6415 30.0168
20 A 783.1399 22.9587
21 A 877.5268 40.0100
22 A 901.3673 0.0347
23 A 921.6155 2.2228
24 A 972.4882 0.2082
25 A 1022.4202 18.6970
26 A 1024.5411 13.2993
27 A 1032.3015 11.8697
28 A 1056.8215 1.9765
29 A 1059.8445 0.1262
30 A 1061.7949 6.1301
31 A 1162.4966 6.9998
32 A 1175.2877 16.0180
33 A 1268.6877 76.0046
34 A 1293.7551 9.4728
35 A 1316.1826 34.5198
36 A 1339.1200 6.1722
37 A 1409.2045 1.2358
38 A 1411.2875 0.3361
39 A 1413.2054 1.1954
40 A 1441.8795 5.0421
41 A 1464.9072 35.8538
42 A 1475.9648 9.7493
43 A 1477.3953 23.3764
44 A 1478.4668 0.0139
45 A 1489.2146 1.0346
46 A 1504.5420 25.4383
47 A 1516.1557 156.0732
48 A 1620.7829 1.6934
49 A 1640.4487 10.0581
50 A 1656.2689 104.3246
51 A 3002.6307 63.0709
52 A 3003.8447 60.5848
53 A 3015.6184 69.0655
54 A 3041.4703 33.6734
55 A 3042.7160 33.8034
56 A 3057.6383 32.4426
57 A 3091.0644 32.8868
58 A 3101.2641 26.9938
59 A 3101.8723 24.4355
60 A 3140.8927 44.9412
61 A 3144.9976 28.3894
62 A 3550.2659 19.9200
63 A 3636.5386 36.6577
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE SECRET OF SUCCESS IN LIFE IS TO EAT WHAT YOU LIKE, AND LET THE FOOD FIGHT IT OUT INSIDE YOU. -- FROM A FORTUNE COOKIE