WebMO Job Summary

379126: C6H9N cyclohexadienyl amine, Optimize + Vib Freq 12 proc + 10 - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C6H9N
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -288.776696698 Hartree
ZPE 0.140004 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -288.630263 Hartree
Enthalpy -288.629318 Hartree
Free Energy -288.666534 Hartree
Cv 25.446 cal/mol-K
Entropy 78.326 cal/mol-K
Dipole Moment 1.9574 Debye
Server batch (390310)
CPU time 1563.9 sec

Geometry Sequence Energies

Step Energy  
0 -288.761957832  
1 -288.775146715  
2 -288.776262930  
3 -288.776593027  
4 -288.776667926  
5 -288.776693729  
6 -288.776696698  
7 -288.776696698  
8 -288.776696698  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.97120 0.16582138300
b 2.43479 0.08121585233
c 1.70157 0.05675826575

Partial Charges

Atom Symbol Charge
1 C -0.323065  
2 C 0.298862  
3 C -0.197444  
4 C -0.107249  
5 C -0.144179  
6 C -0.296832  
7 H 0.142573  
8 H 0.135748  
9 H 0.116153  
10 H 0.114337  
11 H 0.100033  
12 N -0.763092  
13 H 0.316491  
14 H 0.318790  
15 H 0.126360  
16 H 0.162513  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 161.7173 1.2939
2 A 212.7722 3.2313
3 A 360.9161 45.1848
4 A 380.4131 10.5328
5 A 421.6661 17.2524
6 A 501.8137 7.4074
7 A 520.4537 16.9661
8 A 540.6590 32.5932
9 A 650.3391 289.6011
10 A 701.1891 62.9906
11 A 759.0143 3.3583
12 A 791.5227 8.3185
13 A 839.1490 23.5202
14 A 902.9202 5.5002
15 A 967.5136 0.1547
16 A 983.0854 2.8253
17 A 1009.2256 2.8059
18 A 1054.4215 3.8501
19 A 1076.7432 5.1198
20 A 1146.0507 0.9119
21 A 1189.3617 1.8226
22 A 1201.8442 13.4845
23 A 1261.0342 19.1236
24 A 1311.4556 15.8604
25 A 1361.6316 0.7242
26 A 1377.6047 5.3751
27 A 1431.8399 10.9104
28 A 1451.4338 17.5167
29 A 1497.3832 1.8148
30 A 1510.4590 1.5207
31 A 1655.5588 70.1366
32 A 1686.8404 71.1605
33 A 1725.3659 88.4218
34 A 2975.6256 41.1867
35 A 3008.8122 42.6929
36 A 3055.9971 42.2566
37 A 3075.9968 37.7550
38 A 3162.1020 20.5807
39 A 3174.9982 29.7687
40 A 3196.3092 31.1796
41 A 3530.5849 5.9262
42 A 3631.0137 4.9711
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV