WebMO Job Summary

700540: C6H5O2NBr(+1) para-nitro arenium from bromobenzene Cs, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry C6H5BrNO2(1+)
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -3010.69526605 Hartree
ZPE 0.102715 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3010.583753 Hartree
Enthalpy -3010.582809 Hartree
Free Energy -3010.629014 Hartree
Cv 31.584 cal/mol-K
Entropy 97.248 cal/mol-K
Dipole Moment 2.7019 Debye
Server batch (714068)
CPU time 10023.9 sec

Geometry Sequence Energies

Step Energy  
0 -3010.68344664  
1 -3010.69264703  
2 -3010.69477700  
3 -3010.69229006  
4 -3010.69480444  
5 -3010.69525664  
6 -3010.69526283  
7 -3010.69526457  
8 -3010.69526528  
9 -3010.69526605  
10 -3010.69526605  
11 -3010.69526605  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.33554 0.11126163821
b 0.39012 0.01301300248
c 0.35907 0.01197728597

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" 31.8689 0.0909
2 A' 51.5166 5.8121
3 A" 173.3639 6.3339
4 A' 183.6181 0.1020
5 A' 256.4807 18.1046
6 A" 284.6940 0.0071
7 A" 357.7992 0.2652
8 A' 411.4862 0.4423
9 A" 479.0301 0.5994
10 A' 500.2962 6.7519
11 A" 598.9911 5.1880
12 A' 631.9292 38.3136
13 A' 689.2364 4.2913
14 A' 773.8206 8.5509
15 A" 793.6332 0.6328
16 A' 826.6571 262.1034
17 A' 877.7606 52.4185
18 A' 896.7656 118.4634
19 A' 997.8956 6.8354
20 A" 1004.5292 1.2496
21 A' 1038.2769 13.7702
22 A' 1080.0131 175.6392
23 A" 1086.0473 9.5131
24 A' 1126.1040 92.1521
25 A" 1152.4603 1.9250
26 A' 1225.2946 10.5785
27 A" 1315.3896 14.6291
28 A' 1360.1035 285.5788
29 A" 1362.4537 2.5737
30 A" 1456.1184 40.3965
31 A' 1464.2947 106.1515
32 A" 1530.6285 56.0168
33 A' 1636.2794 277.0326
34 A" 1675.2811 310.9301
35 A' 2933.8640 57.8418
36 A" 3199.3365 5.9906
37 A' 3199.8899 22.3375
38 A" 3210.9743 30.8752
39 A' 3212.6946 0.1864
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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