WebMO Job Summary

556794: C6H6NBr2(+1) para arenium from ortho-bromoaniline in water, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry C6H6Br2N(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -5430.23021592 Hartree
ZPE 0.110537 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -5430.111079 Hartree
Enthalpy -5430.110135 Hartree
Free Energy -5430.155853 Hartree
Cv 31.379 cal/mol-K
Entropy 96.222 cal/mol-K
Dipole Moment 8.7038 Debye
Server batch (569857)
CPU time 5094.5 sec

Geometry Sequence Energies

Step Energy  
0 -5430.16976746  
1 -5430.20588833  
2 -5430.22365924  
3 -5430.22850171  
4 -5430.22788769  
5 -5430.22942854  
6 -5430.22982384  
7 -5430.23020397  
8 -5430.23021284  
9 -5430.23021596  
10 -5430.23021592  
11 -5430.23021592  
12 -5430.23021592  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.45250 0.04845018483
b 0.38062 0.01269611659
c 0.31555 0.01052561502

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 61.5468 4.6705
2 A 81.2482 4.3193
3 A 175.8547 7.1423
4 A 221.6413 3.3519
5 A 257.3368 6.3619
6 A 317.6426 8.6373
7 A 335.1470 22.9207
8 A 414.6585 3.9986
9 A 459.8548 1.9467
10 A 549.0691 12.5143
11 A 587.5044 12.6760
12 A 640.5799 42.7094
13 A 678.5440 195.6731
14 A 694.7245 78.5312
15 A 768.7525 1.9988
16 A 827.7881 18.9775
17 A 849.0419 64.0812
18 A 926.3719 11.2056
19 A 948.8027 24.0329
20 A 1014.0114 50.0946
21 A 1022.8289 11.4002
22 A 1049.5355 32.6649
23 A 1111.7769 11.6186
24 A 1123.5036 10.2914
25 A 1205.8905 21.1648
26 A 1321.9836 45.6005
27 A 1374.3782 15.2533
28 A 1422.4900 5.3532
29 A 1468.3175 36.1075
30 A 1563.6105 109.7284
31 A 1630.6030 77.2986
32 A 1689.3399 1.5875
33 A 1712.7608 832.2418
34 A 3125.8402 20.0526
35 A 3228.1284 0.0524
36 A 3247.2039 2.1264
37 A 3248.5575 3.6723
38 A 3524.4424 420.8799
39 A 3638.9129 203.5754
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

YOU ARE IN A MAZE OF TWISTY LITTLE PASSAGES.