WebMO Job Summary

567396: 5. o-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 -3010.62783626 Hartree
ZPE 0.104497 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3010.514652 Hartree
Enthalpy -3010.513708 Hartree
Free Energy -3010.559069 Hartree
Cv 31.060 cal/mol-K
Entropy 95.470 cal/mol-K
Dipole Moment 7.5657 Debye
Server chem344 (2213928)
CPU time 59124.7 sec

Geometry Sequence Energies

Step Energy  
0 -3010.49217841  
1 -3010.56603008  
2 -3010.60208437  
3 -3010.62102877  
4 -3010.61430498  
5 -3010.62357661  
6 -3010.61779290  
7 -3010.62538630  
8 -3010.62693217  
9 -3010.62419754  
10 -3010.62726279  
11 -3010.62755113  
12 -3010.62773026  
13 -3010.62779422  
14 -3010.62782677  
15 -3010.62783353  
16 -3010.62783591  
17 -3010.62783623  
18 -3010.62783626  
19 -3010.62783626  
20 -3010.62783626  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.29545 0.04321156071
b 0.87239 0.02909979810
c 0.56836 0.01895844891

Partial Charges

Atom Symbol Charge
1 C -0.133701  
2 C -0.002687  
3 C -0.064011  
4 C 0.054661  
5 C -0.080382  
6 C -0.017548  
7 H 0.213980  
8 H 0.172388  
9 H 0.177317  
10 H 0.190533  
11 Br 0.221625  
12 N 0.379805  
13 O -0.193655  
14 O -0.191029  
15 H 0.272703  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 54.7954 0.0169
2 A 68.2710 3.9930
3 A 150.0541 0.8561
4 A 163.5821 1.6500
5 A 268.2868 0.2199
6 A 295.3119 12.0805
7 A 350.2157 20.1521
8 A 420.8345 2.9334
9 A 466.6135 11.4254
10 A 482.7014 3.4017
11 A 606.9117 2.2910
12 A 698.2885 17.9349
13 A 710.7827 22.7942
14 A 737.2611 20.0296
15 A 845.7406 92.7677
16 A 875.1142 51.5559
17 A 920.4845 18.0873
18 A 939.6630 77.1328
19 A 1032.0442 12.5146
20 A 1035.4949 6.5236
21 A 1048.9938 44.9542
22 A 1072.7825 2.3182
23 A 1105.4753 24.5748
24 A 1157.5557 65.1158
25 A 1195.3862 2.3564
26 A 1204.6152 45.6185
27 A 1302.9310 52.6150
28 A 1395.5015 58.6949
29 A 1411.9988 79.6533
30 A 1451.8452 145.5158
31 A 1486.2665 604.4401
32 A 1563.8488 18.7458
33 A 1669.8753 132.4909
34 A 1771.5259 362.5264
35 A 3044.1074 52.0648
36 A 3203.6406 11.3308
37 A 3206.3512 10.9001
38 A 3216.8470 17.7125
39 A 3236.8634 14.0902
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

NOTHING PUZZLES ME MORE THAN TIME AND SPACE; AND YET NOTHING TROUBLES ME LESS -- CHARLES LAMB (1810)