WebMO Job Summary

126973: C4H5NBr(+1) 3-position bromonium arenium pyrrole, 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
Method B3LYP
Stoichiometry C4H5BrN(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -2784.0946034 Hartree
ZPE 0.084743 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2784.004504 Hartree
Enthalpy -2784.003560 Hartree
Free Energy -2784.040352 Hartree
Cv 19.048 cal/mol-K
Entropy 77.435 cal/mol-K
Dipole Moment 7.0738 Debye
Server class (127770)
CPU time 2464.9 sec

Geometry Sequence Energies

Step Energy (au)  
0 -2783.99354582  
1 -2784.02842471  
2 -2784.07385508  
3 -2784.08566949  
4 -2784.09195159  
5 -2784.09394575  
6 -2784.09429172  
7 -2784.09447616  
8 -2784.09457802  
9 -2784.09459481  
10 -2784.09460255  
11 -2784.09460340  
12 -2784.09460340  
13 -2784.09460340  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.43257 0.21456743918
b 1.44781 0.04829374327
c 1.30043 0.04337767563

Partial Charges

Atom Symbol Charge
1 C -0.132224  
2 C 0.033405  
3 N -0.072898  
4 C -0.024659  
5 C -0.047861  
6 H 0.167626  
7 H 0.177758  
8 H 0.314188  
9 H 0.206395  
10 H 0.207211  
11 Br 0.171059  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 106.0725 14.1133
2 A 204.7819 1.9207
3 A 372.8307 2.0550
4 A 577.7232 2.4491
5 A 650.3933 32.7115
6 A 754.3314 1.3261
7 A 807.5323 139.3287
8 A 846.7368 1.6779
9 A 858.2857 2.9046
10 A 922.4661 3.5015
11 A 937.5597 21.1231
12 A 963.5992 1.5547
13 A 999.7174 3.6712
14 A 1038.3694 6.0550
15 A 1080.4669 8.1531
16 A 1142.1916 3.2878
17 A 1219.2381 6.3209
18 A 1277.5336 8.8533
19 A 1327.8812 16.4371
20 A 1465.9036 20.7554
21 A 1562.0042 24.6337
22 A 1661.9864 43.4917
23 A 3106.7476 25.4812
24 A 3239.3369 38.0210
25 A 3253.2147 19.3728
26 A 3271.7918 15.7514
27 A 3549.3823 191.7546
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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