WebMO Job Summary

379195: C6H3O7N3 picric acid, trinitrophenol, 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 C6H3N3O7
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -920.954671722 Hartree
ZPE 0.112543 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -920.829391 Hartree
Enthalpy -920.828447 Hartree
Free Energy -920.883072 Hartree
Cv 46.333 cal/mol-K
Entropy 114.968 cal/mol-K
Dipole Moment 1.7706 Debye
Server batch (390379)
CPU time 9208 sec

Geometry Sequence Energies

Step Energy  
0 -920.926413331  
1 -920.945954286  
2 -920.940195309  
3 -920.949044735  
4 -920.946563457  
5 -920.951621397  
6 -920.952605316  
7 -920.944104983  
8 -920.953085035  
9 -920.953820231  
10 -920.954272049  
11 -920.952699868  
12 -920.954601776  
13 -920.954654116  
14 -920.954670258  
15 -920.954672052  
16 -920.954671609  
17 -920.954671556  
18 -920.954671722  
19 -920.954671722  
20 -920.954671722  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.56023 0.01868726131
b 0.52272 0.01743606238
c 0.27315 0.00911130326

Partial Charges

Atom Symbol Charge
1 C -0.159801  
2 C 0.269244  
3 C -0.177932  
4 C 0.236160  
5 C 0.348250  
6 C 0.232435  
7 N 0.371584  
8 O -0.348464  
9 O -0.370896  
10 O -0.585099  
11 H 0.463177  
12 N 0.405789  
13 O -0.436944  
14 O -0.356115  
15 H 0.242068  
16 N 0.386605  
17 O -0.378444  
18 O -0.381082  
19 H 0.239466  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 46.2006 0.3003
2 A 56.1063 0.0074
3 A 60.6666 0.6468
4 A 97.5460 3.4376
5 A 127.3047 7.4024
6 A 155.0567 2.3478
7 A 189.7291 2.7557
8 A 203.4113 0.3290
9 A 318.1325 0.3778
10 A 327.7692 0.4596
11 A 344.9600 0.1712
12 A 348.8407 0.2591
13 A 388.8728 3.2729
14 A 408.1455 5.2628
15 A 451.7271 2.4230
16 A 506.5366 0.7787
17 A 542.9302 3.0613
18 A 549.9282 1.7752
19 A 657.6482 11.2204
20 A 706.8917 7.8723
21 A 719.4262 42.9288
22 A 741.5208 45.9030
23 A 743.6107 39.6231
24 A 757.7497 1.4471
25 A 780.4128 63.4710
26 A 792.8145 46.8256
27 A 837.3565 2.3305
28 A 839.8190 0.3632
29 A 934.1787 65.1314
30 A 956.3707 31.9198
31 A 969.6779 17.5132
32 A 978.3193 0.8079
33 A 1101.4241 88.0167
34 A 1186.0136 44.2677
35 A 1199.2343 16.6015
36 A 1323.5521 157.7781
37 A 1335.8314 102.0620
38 A 1364.8443 196.2919
39 A 1388.7797 347.5694
40 A 1399.5512 150.9762
41 A 1436.0969 23.1767
42 A 1486.0768 220.4423
43 A 1523.2398 86.9050
44 A 1612.8819 41.5447
45 A 1629.7795 15.5384
46 A 1655.3037 109.7479
47 A 1671.7810 297.7854
48 A 1698.9575 278.2676
49 A 3267.7806 20.0870
50 A 3271.3968 23.7290
51 A 3308.3925 385.5197
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

A FOOL CAN ASK MORE QUESTIONS THAN A WISE MAN CAN ANSWER.