WebMO Job Summary

401913: C6H5MgBr, 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 C6H5BrMg
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -3006.02966441 Hartree
ZPE 0.090303 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3005.931365 Hartree
Enthalpy -3005.930421 Hartree
Free Energy -3005.974321 Hartree
Cv 27.162 cal/mol-K
Entropy 92.396 cal/mol-K
Dipole Moment 2.1947 Debye
Server batch (413085)
CPU time 1968.9 sec

Geometry Sequence Energies

Step Energy  
0 -3006.02054881  
1 -3006.02941859  
2 -3006.02964760  
3 -3006.02966441  
4 -3006.02966441  
5 -3006.02966441  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.76885 0.19242812306
b 0.35062 0.01169542431
c 0.33053 0.01102529404

Partial Charges

Atom Symbol Charge
1 C -0.207891  
2 C -0.061259  
3 C -0.207891  
4 C -0.297752  
5 C 0.722566  
6 C -0.297752  
7 H 0.072448  
8 Mg 0.528257  
9 Br -0.570549  
10 H 0.072448  
11 H 0.082402  
12 H 0.082575  
13 H 0.082402  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 B2 43.7231 5.0196
2 B1 51.4345 4.2217
3 B1 163.8781 36.7212
4 B2 182.6559 29.9634
5 A1 183.2509 0.7130
6 A2 392.1374 0.0000
7 B1 439.8458 13.5488
8 A1 470.1495 116.8262
9 B2 635.5277 0.0072
10 A1 677.2487 11.9609
11 B1 713.5503 53.5269
12 B1 730.8575 12.7119
13 A2 865.0591 0.0000
14 B1 918.0390 0.0026
15 A2 977.3471 0.0000
16 B1 999.3965 0.0000
17 A1 1014.2553 6.4777
18 A1 1039.3181 0.7128
19 B2 1085.0033 0.5948
20 A1 1086.0278 9.5683
21 B2 1184.2308 0.0319
22 A1 1219.1858 0.3867
23 B2 1278.3471 4.3782
24 B2 1363.7349 2.0556
25 B2 1454.5596 9.7839
26 A1 1514.4934 0.2042
27 B2 1600.6776 0.0039
28 A1 1611.7764 0.0000
29 A1 3121.3432 1.2193
30 B2 3122.3530 26.8915
31 A1 3155.4485 0.0888
32 B2 3164.3006 34.9049
33 A1 3179.4317 25.2675
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

YOU CANNOT THROW TO THE GROUND THE LETTERS OF THE GREEK ALPHABET AND PICK UP THE ILIAD. - RUFUS CHOATE, 1799-1859