WebMO Job Summary

124509: Mesitylamine, 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 C9H13N
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -405.678986474 Hartree
ZPE 0.199082 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -405.469073 Hartree
Enthalpy -405.468128 Hartree
Free Energy -405.516235 Hartree
Cv 40.947 cal/mol-K
Entropy 101.249 cal/mol-K
Dipole Moment 1.4226 Debye
Server batch (126948)
CPU time 9280.1 sec

Geometry Sequence Energies

Step Energy  
0 -405.658424027  
1 -405.678443234  
2 -405.678887813  
3 -405.678958066  
4 -405.678983572  
5 -405.678986266  
6 -405.678986474  
7 -405.678986474  
8 -405.678986474  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.73921 0.05801380100
b 1.25799 0.04196202961
c 0.74056 0.02470242263

Partial Charges

Atom Symbol Charge
1 C -0.448169  
2 C 0.351510  
3 C -0.136551  
4 C 0.351510  
5 C -0.350920  
6 C 0.293695  
7 C -0.350920  
8 H 0.067674  
9 C -0.451486  
10 H 0.117014  
11 H 0.117014  
12 H 0.132845  
13 H 0.067674  
14 C -0.448169  
15 H 0.122062  
16 H 0.146078  
17 H 0.119485  
18 N -0.520173  
19 H 0.216102  
20 H 0.216102  
21 H 0.146078  
22 H 0.122062  
23 H 0.119485  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" 23.1106 0.1923
2 A' 118.8906 0.5178
3 A' 170.0276 6.0583
4 A" 171.2481 1.0303
5 A' 190.4722 0.3712
6 A" 224.9209 3.2079
7 A" 273.7336 1.3169
8 A' 295.9052 0.5677
9 A" 306.1812 11.5898
10 A' 345.3547 5.5530
11 A" 352.7304 9.5380
12 A' 465.0463 2.4255
13 A" 508.3156 0.7286
14 A" 510.7128 0.0462
15 A' 568.9746 50.6057
16 A" 572.0602 0.7744
17 A' 576.0874 11.0940
18 A' 628.3607 182.0623
19 A' 755.1423 14.6543
20 A' 783.2030 8.6407
21 A' 872.2371 20.8932
22 A" 896.1683 0.0015
23 A" 923.8843 0.6444
24 A' 975.7560 0.0990
25 A" 1022.8635 4.4568
26 A' 1025.5128 9.0602
27 A" 1032.1368 6.4058
28 A' 1058.1266 0.7209
29 A" 1061.1999 0.0233
30 A' 1063.4123 7.0609
31 A" 1162.4563 2.9257
32 A' 1178.2897 7.4103
33 A' 1272.7652 31.5247
34 A" 1296.8004 3.8307
35 A' 1322.7356 18.6153
36 A" 1340.8313 3.1339
37 A' 1414.2003 0.0253
38 A" 1414.8960 1.2956
39 A' 1416.4507 0.7343
40 A" 1449.2827 1.4741
41 A' 1472.8079 22.3506
42 A' 1486.6922 15.1147
43 A" 1487.7970 0.0195
44 A' 1489.0098 6.6280
45 A" 1497.7294 0.1165
46 A" 1511.7722 18.9336
47 A' 1524.9703 80.6884
48 A" 1627.0768 0.4106
49 A' 1645.4625 9.8118
50 A' 1664.9648 65.0514
51 A" 2995.9336 42.8078
52 A' 2996.8077 45.2434
53 A' 3013.3580 47.2790
54 A" 3039.0281 4.3023
55 A' 3039.1624 39.0522
56 A' 3063.3909 22.2502
57 A" 3090.2940 16.8873
58 A" 3101.3229 18.3789
59 A' 3101.5904 10.3631
60 A" 3142.5693 30.7322
61 A' 3144.5073 11.5603
62 A' 3559.4606 7.7811
63 A" 3650.5066 16.8131
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY