WebMO Job Summary

262295: C9H13N mesitylamine C1, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C9H13N
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -405.678972154 Hartree
ZPE 0.199049 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -405.470010 Hartree
Enthalpy -405.469066 Hartree
Free Energy -405.514074 Hartree
Cv 38.938 cal/mol-K
Entropy 94.727 cal/mol-K
Dipole Moment 1.4033 Debye
Server class (263240)
CPU time 14283.9 sec

Geometry Sequence Energies

Step Energy (au)  
0 -405.670090455  
1 -405.675487051  
2 -405.675661858  
3 -405.675740973  
4 -405.675702747  
5 -405.676324760  
6 -405.678019006  
7 -405.678666017  
8 -405.678877082  
9 -405.678947070  
10 -405.678964388  
11 -405.678969994  
12 -405.678971606  
13 -405.678972068  
14 -405.678972154  
15 -405.678972154  
16 -405.678972154  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.73917 0.05801246674
b 1.25787 0.04195802684
c 0.74048 0.02469975412

Partial Charges

Atom Symbol Charge
1 C -0.422914  
2 C 1.299082  
3 C -0.774088  
4 C 0.541656  
5 C -1.156355  
6 C 1.179856  
7 C -0.943649  
8 N -0.512628  
9 H 0.219299  
10 H 0.218975  
11 C -0.420479  
12 H 0.119014  
13 H 0.121762  
14 H 0.146850  
15 H 0.068955  
16 C -0.514501  
17 H 0.110749  
18 H 0.129699  
19 H 0.129397  
20 H 0.070270  
21 H 0.147204  
22 H 0.122173  
23 H 0.119674  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -24.4249 0.0981
2 A 120.8016 0.4897
3 A 170.0175 6.1714
4 A 178.8607 0.7887
5 A 195.6614 0.2828
6 A 225.6258 2.9767
7 A 273.1856 1.4661
8 A 294.1162 0.5904
9 A 311.6636 11.5379
10 A 346.7628 5.0613
11 A 349.7900 9.6061
12 A 464.5837 2.7215
13 A 507.5808 0.8597
14 A 511.2469 0.2071
15 A 570.7467 27.1064
16 A 571.8671 33.8830
17 A 574.4574 0.7935
18 A 627.7488 183.0578
19 A 755.9462 14.6747
20 A 782.3065 7.5895
21 A 874.2336 21.1855
22 A 898.2926 0.0171
23 A 923.3583 0.9674
24 A 975.4981 0.0574
25 A 1022.8935 6.5221
26 A 1024.9596 10.1447
27 A 1033.3528 5.4849
28 A 1058.2502 0.4769
29 A 1061.2039 0.0583
30 A 1063.5074 2.5573
31 A 1161.5269 2.9716
32 A 1177.2915 7.5647
33 A 1272.5158 31.2471
34 A 1295.7009 5.1106
35 A 1321.2241 17.3763
36 A 1342.2663 3.5747
37 A 1414.3513 0.2168
38 A 1414.8818 1.1218
39 A 1416.7066 0.6406
40 A 1449.1585 1.5872
41 A 1473.0350 22.8066
42 A 1486.4811 5.5778
43 A 1487.2004 15.6316
44 A 1488.4425 0.3955
45 A 1499.2668 0.0994
46 A 1512.6013 19.3971
47 A 1525.0703 80.2122
48 A 1626.8791 0.5345
49 A 1644.8656 11.6986
50 A 1663.8724 62.9361
51 A 2995.5067 43.5937
52 A 2996.6776 44.8183
53 A 3016.2322 48.6505
54 A 3037.9850 19.9734
55 A 3039.1742 23.4515
56 A 3058.5542 20.3721
57 A 3090.6909 17.6316
58 A 3099.9177 16.4992
59 A 3100.3361 11.7169
60 A 3140.0928 25.0304
61 A 3144.6956 17.6065
62 A 3559.8367 7.6228
63 A 3651.0578 16.9740
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS