WebMO Job Summary

567398: 5. m-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 -3010.62036913 Hartree
ZPE 0.103756 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3010.507941 Hartree
Enthalpy -3010.506997 Hartree
Free Energy -3010.552456 Hartree
Cv 31.326 cal/mol-K
Entropy 95.676 cal/mol-K
Dipole Moment 5.6956 Debye
Server chem344 (2213932)
CPU time 56589.6 sec

Geometry Sequence Energies

Step Energy  
0 -3010.47331135  
1 -3010.54847781  
2 -3010.58952074  
3 -3010.60798963  
4 -3010.60774902  
5 -3010.61172879  
6 -3010.59933882  
7 -3010.61336052  
8 -3010.61614034  
9 -3010.61687856  
10 -3010.61855254  
11 -3010.61969655  
12 -3010.62025457  
13 -3010.62034732  
14 -3010.62036350  
15 -3010.62036800  
16 -3010.62036907  
17 -3010.62036913  
18 -3010.62036913  
19 -3010.62036913  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.07807 0.06931695393
b 0.48058 0.01603042329
c 0.39498 0.01317511463

Partial Charges

Atom Symbol Charge
1 C -0.073813  
2 C -0.024191  
3 C -0.063930  
4 C 0.075301  
5 C -0.062210  
6 C -0.032127  
7 H 0.218019  
8 H 0.175272  
9 H 0.199191  
10 Br 0.099548  
11 H 0.236348  
12 N 0.390766  
13 O -0.201084  
14 O -0.203120  
15 H 0.266031  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 42.8908 0.9041
2 A 102.4656 3.5706
3 A 137.1095 4.1530
4 A 176.9144 1.0107
5 A 297.1846 2.9588
6 A 310.0028 0.3050
7 A 351.6575 0.4696
8 A 385.4958 0.9889
9 A 457.0173 10.0218
10 A 512.2238 2.0673
11 A 586.9797 5.9076
12 A 634.9990 12.6638
13 A 693.9010 45.3348
14 A 735.1610 43.5562
15 A 815.0605 18.0047
16 A 872.4516 69.6693
17 A 908.7709 38.1263
18 A 957.0629 50.0874
19 A 1022.5055 12.8610
20 A 1026.5279 29.5713
21 A 1056.1828 4.0864
22 A 1073.1444 4.9758
23 A 1093.0744 20.8524
24 A 1119.1124 102.8498
25 A 1144.5263 17.6115
26 A 1211.3254 3.3470
27 A 1305.8638 8.4999
28 A 1369.5121 18.0409
29 A 1426.3567 106.6267
30 A 1450.7248 205.6973
31 A 1490.0514 159.1799
32 A 1578.6353 77.3890
33 A 1646.9390 50.2507
34 A 1775.2350 334.9011
35 A 2881.7708 100.8867
36 A 3211.3839 0.2722
37 A 3217.9251 29.9369
38 A 3227.4843 32.4121
39 A 3237.8366 30.7756
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ON A TOMBSTONE, "HERE LIES LESTER MOORE, FOUR SLUGS FROM A 44, NO LES, NO MORE".