WebMO Job Summary

402047: C8H6N2 342 diimine 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 C8H6N2
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -418.087577641 Hartree
ZPE 0.123179 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -417.957845 Hartree
Enthalpy -417.956901 Hartree
Free Energy -417.994832 Hartree
Cv 27.006 cal/mol-K
Entropy 79.834 cal/mol-K
Dipole Moment 0.7160 Debye
Server batch (413217)
CPU time 2866.3 sec

Geometry Sequence Energies

Step Energy  
0 -418.087543305  
1 -418.087574535  
2 -418.087577641  
3 -418.087577641  
4 -418.087577641  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.19223 0.10648133116
b 1.31078 0.04372291447
c 0.92923 0.03099577642

Partial Charges

Atom Symbol Charge
1 C -0.043907  
2 C -0.043907  
3 C -0.309999  
4 C 0.290045  
5 C 0.290045  
6 C -0.309999  
7 H 0.115949  
8 N -0.355200  
9 C 0.060920  
10 C 0.060920  
11 N -0.355200  
12 H 0.126621  
13 H 0.126621  
14 H 0.115949  
15 H 0.115571  
16 H 0.115571  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A2 170.3902 0.0000
2 B1 182.4097 9.6195
3 B2 400.8390 9.4675
4 B1 411.7917 18.6715
5 A2 477.4486 0.0000
6 B1 500.2893 0.0041
7 A1 536.2094 0.0068
8 B2 543.2850 0.2661
9 A1 620.1245 9.1883
10 A2 652.1385 0.0000
11 A1 768.4470 8.7295
12 B1 768.5345 99.8719
13 A2 814.1239 0.0000
14 B2 849.2048 0.7363
15 B1 885.6262 43.6493
16 A2 894.8634 0.0000
17 B2 967.2887 25.4289
18 B1 982.3946 5.2803
19 A2 995.0066 0.0000
20 A2 1008.8804 0.0000
21 A1 1028.6175 2.4892
22 A1 1047.3977 42.9098
23 B2 1149.5949 18.0983
24 A1 1159.4257 6.3320
25 A1 1230.4800 2.8741
26 B2 1234.8119 8.0258
27 B2 1295.2085 0.0651
28 A1 1318.6080 0.9168
29 A1 1374.7013 45.7824
30 B2 1414.7886 2.9770
31 A1 1449.4657 6.6812
32 B2 1500.2631 6.8260
33 A1 1530.3698 64.5160
34 A1 1599.4932 4.0428
35 B2 1600.0651 0.4192
36 B2 1648.8852 0.0595
37 B2 3151.3186 3.1175
38 A1 3165.5999 56.6579
39 B2 3173.7285 0.1304
40 A1 3181.1516 2.7660
41 B2 3189.3299 22.2837
42 A1 3196.6432 19.6326
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

A HARD FALL SHOULD MEAN A HIGH BOUNCE IF ONE IS MADE OF THE RIGHT MATERIAL. -- THE CHEMIST ANALYST, MARCH 1950