WebMO Job Summary

385352: C6H5MgBr phenylmagnesium bromide, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C6H5BrMg
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -3006.02969535 Hartree
ZPE 0.090278 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3005.931414 Hartree
Enthalpy -3005.930470 Hartree
Free Energy -3005.974433 Hartree
Cv 27.162 cal/mol-K
Entropy 92.529 cal/mol-K
Dipole Moment 2.1942 Debye
Server class (386935)
CPU time 1049.7 sec

Geometry Sequence Energies

Step Energy (au)  
0 -3006.02969535  
1 -3006.02969535  
2 -3006.02969535  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.76860 0.19241978396
b 0.35065 0.01169642500
c 0.33056 0.01102629473

Partial Charges

Atom Symbol Charge
1 C -0.208481  
2 C -0.060782  
3 C -0.208481  
4 C -0.296465  
5 C 0.721415  
6 C -0.296465  
7 H 0.072435  
8 Mg 0.527716  
9 Br -0.570686  
10 H 0.072435  
11 H 0.082396  
12 H 0.082568  
13 H 0.082396  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 B2 41.6991 5.0158
2 B1 50.6306 4.2601
3 B1 163.1430 36.6455
4 B2 181.9632 29.9517
5 A1 183.6542 0.6539
6 A2 392.4741 0.0000
7 B1 439.5244 13.4181
8 A1 471.4192 116.7770
9 B2 635.4784 0.0077
10 A1 676.9544 12.1175
11 B1 713.4291 53.3706
12 B1 731.0601 12.9541
13 A2 866.0027 0.0000
14 B1 917.5098 0.0098
15 A2 977.7181 0.0000
16 B1 999.0844 0.0008
17 A1 1014.1886 6.4745
18 A1 1039.1513 0.7151
19 B2 1084.9114 0.5959
20 A1 1085.4654 9.5903
21 B2 1184.0131 0.0317
22 A1 1218.8110 0.3841
23 B2 1278.3056 4.4032
24 B2 1363.2867 2.0390
25 B2 1454.3312 9.7748
26 A1 1514.1081 0.1998
27 B2 1600.5375 0.0041
28 A1 1611.6514 0.0001
29 A1 3120.0826 1.2079
30 B2 3121.0886 26.9405
31 A1 3154.3778 0.0834
32 B2 3163.2687 34.8075
33 A1 3178.3209 25.2571
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

I WANT IT ALL - RICH, THIN, AND CHOCOLATE.