WebMO Job Summary

146445: C9H14N(+1) N,N,N-trimethylbenzenaminium 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 C9H14N(1+)
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -406.0080604 Hartree
ZPE 0.215655 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -405.782847 Hartree
Enthalpy -405.781903 Hartree
Free Energy -405.826553 Hartree
Cv 38.489 cal/mol-K
Entropy 93.973 cal/mol-K
Dipole Moment 4.2970 Debye
Server class (147430)
CPU time 3544.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -406.008060400  
1 -406.008060400  
2 -406.008060400  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.61891 0.08735743446
b 0.97258 0.03244177677
c 0.83411 0.02782291474

Partial Charges

Atom Symbol Charge
1 N -0.267776  
2 C 0.360262  
3 C -0.021462  
4 C -0.278599  
5 C 0.043008  
6 C -0.225605  
7 C -0.236418  
8 H 0.116533  
9 H 0.122830  
10 H 0.124798  
11 H 0.122866  
12 H 0.111164  
13 C -0.196732  
14 H 0.194470  
15 H 0.184310  
16 H 0.186039  
17 C -0.196732  
18 H 0.194470  
19 H 0.186039  
20 H 0.184310  
21 C -0.290168  
22 H 0.191750  
23 H 0.191750  
24 H 0.198895  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 54.0782 0.0354
2 A" 134.4584 1.1040
3 A" 221.3439 0.0053
4 A' 251.6336 0.1138
5 A' 279.4047 0.0413
6 A' 335.7839 0.8533
7 A" 337.9009 1.3004
8 A" 352.0424 0.0071
9 A' 372.7600 1.3921
10 A" 415.0693 0.0000
11 A" 423.6490 0.1845
12 A' 474.6595 1.8656
13 A" 554.7696 20.6449
14 A' 561.6208 0.2660
15 A' 629.8833 0.0066
16 A" 705.3112 34.8118
17 A' 715.4263 0.2020
18 A" 775.5657 29.9499
19 A" 832.2603 0.0291
20 A' 837.5533 30.2959
21 A" 924.1787 5.3480
22 A" 947.6599 16.1119
23 A' 955.3209 16.0012
24 A" 987.7986 0.0506
25 A' 1021.4082 6.0879
26 A" 1022.6346 0.0082
27 A' 1049.9073 3.9373
28 A" 1074.2398 0.0194
29 A' 1112.0816 1.8995
30 A' 1119.7315 5.1562
31 A" 1137.4092 0.4610
32 A' 1144.7088 3.3154
33 A' 1199.0400 0.0400
34 A' 1221.7341 0.2454
35 A" 1254.6913 1.3936
36 A' 1254.8711 1.4140
37 A' 1290.0550 0.7820
38 A' 1337.6745 2.6310
39 A' 1370.2662 0.3754
40 A' 1446.4575 4.2873
41 A" 1448.4688 4.2229
42 A" 1477.9990 0.0012
43 A" 1487.2374 0.4068
44 A' 1487.7660 7.1757
45 A' 1490.9731 0.4756
46 A' 1499.4272 10.5969
47 A' 1506.2431 20.4821
48 A" 1511.3346 24.7924
49 A' 1528.7947 55.0079
50 A' 1531.8813 25.2205
51 A' 1627.8273 3.1876
52 A' 1638.5892 6.6128
53 A" 3075.2877 0.4441
54 A' 3076.7109 1.3400
55 A' 3083.8093 1.1169
56 A" 3162.5983 0.0087
57 A' 3163.1947 0.5425
58 A' 3170.3349 4.2449
59 A" 3179.3654 0.1153
60 A' 3181.1894 2.4983
61 A" 3183.4752 0.0294
62 A' 3187.2028 0.1804
63 A' 3192.5546 0.2305
64 A' 3198.4853 1.2991
65 A' 3205.9533 0.0290
66 A' 3228.0681 0.3135
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR