WebMO Job Summary

567399: 5. p-nitro bromobenzene arenium [C6H5O2NBr(+1)], Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N M062X/cc-pVTZ OPT FREQ Geom=Connectivity
Stoichiometry C6H5BrNO2(1+)
Symmetry C1
Basis CC-pVTZ
RM062X Energy -3010.6346155 Hartree
ZPE 0.104338 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3010.521683 Hartree
Enthalpy -3010.520739 Hartree
Free Energy -3010.566325 Hartree
Cv 30.962 cal/mol-K
Entropy 95.945 cal/mol-K
Dipole Moment 2.8354 Debye
Server chem344 (2213933)
CPU time 53863.2 sec

Geometry Sequence Energies

Step Energy  
0 -3010.56910421  
1 -3010.61002876  
2 -3010.61749179  
3 -3010.62515028  
4 -3010.60623161  
5 -3010.62910576  
6 -3010.63226800  
7 -3010.63290066  
8 -3010.63351274  
9 -3010.63432148  
10 -3010.63453831  
11 -3010.63459081  
12 -3010.63460793  
13 -3010.63461306  
14 -3010.63461480  
15 -3010.63461539  
16 -3010.63461550  
17 -3010.63461550  
18 -3010.63461550  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.45191 0.11514332359
b 0.39444 0.01315710217
c 0.36165 0.01206334550

Partial Charges

Atom Symbol Charge
1 C -0.090242  
2 C -0.042514  
3 C -0.057175  
4 C 0.036327  
5 C -0.057151  
6 C -0.042521  
7 H 0.212431  
8 H 0.190497  
9 Br 0.220565  
10 H 0.190489  
11 H 0.212446  
12 N 0.385186  
13 O -0.207288  
14 O -0.207269  
15 H 0.256219  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 38.1937 0.0763
2 A 57.0705 6.5266
3 A 182.9669 7.5142
4 A 186.5630 0.4368
5 A 273.9558 5.5433
6 A 296.8152 0.0120
7 A 359.4438 0.1885
8 A 445.3097 3.1900
9 A 501.3677 1.2235
10 A 518.2342 13.3124
11 A 594.1315 6.6142
12 A 653.6837 28.4080
13 A 703.1913 1.3099
14 A 784.8583 22.7961
15 A 802.3185 1.1920
16 A 861.5995 94.8662
17 A 893.6653 57.2126
18 A 949.5387 134.7722
19 A 1009.5827 3.4652
20 A 1010.4028 37.7023
21 A 1055.2679 14.6476
22 A 1093.9687 8.9240
23 A 1105.5627 212.2726
24 A 1144.1102 5.4933
25 A 1157.5569 39.5949
26 A 1224.4229 5.6909
27 A 1313.8820 16.1131
28 A 1380.0606 3.0170
29 A 1431.7556 139.2222
30 A 1465.9196 61.7406
31 A 1467.8495 300.9516
32 A 1568.2092 66.5381
33 A 1670.5373 327.0402
34 A 1769.6712 358.8056
35 A 2947.2197 91.1955
36 A 3212.7914 1.8221
37 A 3213.3870 24.7822
38 A 3226.1334 51.1279
39 A 3227.9964 9.0324
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IN NATURE THERE ARE NEITHER REWARDS OR PUNISHMENTS -- THERE ARE CONSEQUENCES. -- ROBERT GREEN INGERSOLL