WebMO Job Summary

402045: C6H8N2 342 diamine in MeOH, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Methanol) Geom=Conne
Stoichiometry C6H8N2
Symmetry C2
Basis 6-311+G(2d,p)
RB3LYP Energy -343.080453806 Hartree
ZPE 0.133710 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -342.939705 Hartree
Enthalpy -342.938760 Hartree
Free Energy -342.976727 Hartree
Cv 28.414 cal/mol-K
Entropy 79.907 cal/mol-K
Dipole Moment 1.7863 Debye
Server batch (413215)
CPU time 2796.8 sec

Geometry Sequence Energies

Step Energy  
0 -343.080296614  
1 -343.080432786  
2 -343.080451572  
3 -343.080453717  
4 -343.080453806  
5 -343.080453806  
6 -343.080453806  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.31020 0.11041638679
b 2.22381 0.07417831705
c 1.33532 0.04454148076

Partial Charges

Atom Symbol Charge
1 C 0.280204  
2 C 0.280204  
3 C -0.233662  
4 C -0.139733  
5 C -0.139733  
6 C -0.233662  
7 H 0.096363  
8 H 0.095700  
9 H 0.095700  
10 H 0.096363  
11 N -0.602491  
12 H 0.251693  
13 H 0.251925  
14 N -0.602491  
15 H 0.251693  
16 H 0.251925  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 184.8291 0.7647
2 B 223.6125 41.0234
3 B 284.5170 14.2379
4 A 306.5796 0.0039
5 A 412.4766 35.7085
6 B 439.6723 0.2843
7 B 454.3860 33.3132
8 B 537.3411 7.3379
9 A 567.6222 28.4908
10 A 595.5871 1.3260
11 B 704.5307 172.1929
12 A 714.7385 273.9052
13 B 752.2439 285.0500
14 A 765.7007 75.5052
15 A 787.6054 202.3129
16 A 861.9929 24.8965
17 B 875.5809 23.6634
18 B 927.5837 15.8888
19 A 963.6700 0.0154
20 A 1052.7164 12.2003
21 B 1069.4456 7.2434
22 A 1120.1094 17.7826
23 B 1172.3141 16.1117
24 A 1175.2063 0.3932
25 B 1259.5489 40.4147
26 A 1288.9538 214.9967
27 B 1356.0453 0.3176
28 A 1364.5638 1.0305
29 B 1495.6323 9.5867
30 A 1535.3821 186.7778
31 B 1618.0423 21.6460
32 A 1625.2658 47.6338
33 B 1648.0917 134.5207
34 A 1657.9525 45.2288
35 B 3153.0267 24.0069
36 A 3156.1106 8.5979
37 B 3171.5618 29.7908
38 A 3186.2789 24.8422
39 B 3507.8490 6.7239
40 A 3513.0960 26.3582
41 B 3600.8861 58.5622
42 A 3603.6938 5.6092
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, NOT ABSOLUTE ANSWERS -- NORMAN COUSINS, 1976