WebMO Job Summary

385011: C6H8N(+1) anilinium C1, 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 C6H8N(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -288.041947415 Hartree
ZPE 0.130960 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -287.904698 Hartree
Enthalpy -287.903754 Hartree
Free Energy -287.942500 Hartree
Cv 23.304 cal/mol-K
Entropy 81.547 cal/mol-K
Dipole Moment 7.0485 Debye
Server class (386594)
CPU time 1719.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -288.041947415  
1 -288.041947415  
2 -288.041947415  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.48949 0.18310967649
b 2.48112 0.08276125479
c 1.72495 0.05753813860

Partial Charges

Atom Symbol Charge
1 C -0.269449  
2 C 0.420467  
3 N -0.337716  
4 H 0.324097  
5 C -0.054864  
6 C -0.120117  
7 C -0.054537  
8 C -0.195770  
9 H 0.116874  
10 H 0.130219  
11 H 0.131124  
12 H 0.130260  
13 H 0.120125  
14 H 0.323087  
15 H 0.336200  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 15.0371 0.0620
2 A 212.9788 20.6841
3 A 348.8676 9.6746
4 A 411.5939 0.0346
5 A 460.6051 18.3591
6 A 521.8267 7.4698
7 A 629.5946 0.1548
8 A 691.6655 15.5396
9 A 747.8643 60.0078
10 A 778.6463 1.0957
11 A 825.5176 0.0109
12 A 919.1883 0.1181
13 A 984.8194 0.0191
14 A 1007.4252 4.2634
15 A 1021.3010 4.8830
16 A 1024.4664 0.0025
17 A 1043.0334 1.3349
18 A 1073.9491 19.2900
19 A 1116.4908 8.1831
20 A 1159.3716 3.7873
21 A 1198.2515 0.1015
22 A 1206.0011 0.2304
23 A 1343.2190 7.7054
24 A 1371.6922 0.0934
25 A 1506.0517 10.9251
26 A 1508.3068 142.8871
27 A 1531.8422 0.0235
28 A 1623.8783 0.3409
29 A 1636.5267 36.7964
30 A 1651.8730 45.5792
31 A 1674.5991 13.2447
32 A 3169.1749 1.2343
33 A 3170.3429 1.0197
34 A 3191.8887 0.1351
35 A 3202.0504 0.1690
36 A 3208.4795 0.3511
37 A 3381.5796 57.2173
38 A 3446.7017 102.9612
39 A 3468.1845 83.1497
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

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