WebMO Job Summary

700539: C6H5O2NBr(+1) meta-nitro arenium from bromobenzene, 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 C1
Basis 6-311+G(2d,p)
RB3LYP Energy -3010.68120741 Hartree
ZPE 0.101939 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3010.570346 Hartree
Enthalpy -3010.569402 Hartree
Free Energy -3010.615570 Hartree
Cv 32.007 cal/mol-K
Entropy 97.169 cal/mol-K
Dipole Moment 5.4800 Debye
Server batch (714067)
CPU time 26999.6 sec

Geometry Sequence Energies

Step Energy  
0 -3010.58248782  
1 -3010.63809722  
2 -3010.66277145  
3 -3010.67617490  
4 -3010.66990330  
5 -3010.67041210  
6 -3010.67882887  
7 -3010.68019484  
8 -3010.68105451  
9 -3010.68102359  
10 -3010.68099203  
11 -3010.68113870  
12 -3010.68117787  
13 -3010.68119580  
14 -3010.68120482  
15 -3010.68120675  
16 -3010.68120688  
17 -3010.68120728  
18 -3010.68120741  
19 -3010.68120741  
20 -3010.68120741  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.03777 0.06797269063
b 0.47562 0.01586497550
c 0.39161 0.01306270353

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 37.3527 0.7847
2 A 89.0075 4.9346
3 A 124.9965 6.2283
4 A 170.0775 1.0966
5 A 275.1733 7.4988
6 A 294.9289 3.6701
7 A 328.6939 6.4329
8 A 367.1147 4.9588
9 A 450.7970 9.8802
10 A 487.0108 1.6987
11 A 583.3240 5.8221
12 A 628.4634 8.6857
13 A 680.4929 65.2518
14 A 703.2585 25.2413
15 A 809.8700 23.7864
16 A 818.6706 233.8519
17 A 907.6227 47.0483
18 A 912.7761 39.6665
19 A 1004.6580 14.5225
20 A 1017.8741 13.9072
21 A 1047.8241 1.9413
22 A 1067.9088 4.4052
23 A 1071.2414 61.2542
24 A 1084.2570 114.6139
25 A 1132.0662 7.3658
26 A 1209.5093 2.2373
27 A 1312.7224 2.6636
28 A 1341.8713 9.2616
29 A 1359.1621 245.8573
30 A 1427.0637 80.9381
31 A 1471.4509 99.9394
32 A 1548.1960 75.7772
33 A 1605.1203 35.8389
34 A 1685.3330 280.1859
35 A 2892.2209 65.6488
36 A 3185.2282 6.2126
37 A 3199.0624 15.6654
38 A 3204.1626 32.1690
39 A 3209.3237 17.7259
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE, BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER. -- LEO BURNETT (AD AGENCY HEAD)