WebMO Job Summary

124218: 21. 4-bromobenzaldehyde, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry C7H5BrO
Symmetry CS
Basis 6-311+G(2d,p)
RM062X Energy -2919.09587414 Hartree
ZPE 0.100463 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2918.987750 Hartree
Enthalpy -2918.986805 Hartree
Free Energy -2919.029195 Hartree
Cv 27.896 cal/mol-K
Entropy 89.216 cal/mol-K
Dipole Moment 2.1052 Debye
Server batch (126657)
CPU time 4962.5 sec

Geometry Sequence Energies

Step Energy  
0 -2919.09585681  
1 -2919.09587414  
2 -2919.09587414  
3 -2919.09587414  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.07355 0.16923541152
b 0.46487 0.01550639409
c 0.42585 0.01420482699

Partial Charges

Atom Symbol Charge
1 C -0.439466  
2 C 0.736613  
3 C -0.484463  
4 C -0.687373  
5 C 0.605315  
6 C -0.021258  
7 H 0.167604  
8 C -0.020807  
9 O -0.367948  
10 H 0.119612  
11 H 0.142690  
12 H 0.158640  
13 Br -0.069208  
14 H 0.160048  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" 78.9695 3.1814
2 A" 165.7834 7.6892
3 A' 168.0299 5.1115
4 A' 268.5553 0.0350
5 A" 304.1918 2.7046
6 A' 307.7416 10.1331
7 A" 421.9658 0.0284
8 A" 492.7032 18.5176
9 A' 516.4251 8.0619
10 A' 642.2337 0.9485
11 A' 698.9442 5.0091
12 A" 723.5709 0.0001
13 A" 844.5998 48.5548
14 A' 851.9614 84.9320
15 A" 859.3969 1.2252
16 A" 984.5154 0.1593
17 A" 1009.0049 0.0674
18 A' 1036.0415 21.6951
19 A" 1045.3158 1.5867
20 A' 1106.2584 43.2330
21 A' 1132.5111 5.5515
22 A' 1195.2835 24.2934
23 A' 1241.8875 58.5097
24 A' 1318.5036 4.5138
25 A' 1329.0877 18.2529
26 A' 1419.8013 23.3751
27 A' 1456.9909 8.2969
28 A' 1537.4287 13.0650
29 A' 1647.9033 20.3544
30 A' 1668.2341 122.6915
31 A' 1836.9948 316.1130
32 A' 2984.2437 87.9759
33 A' 3167.7337 1.9422
34 A' 3194.4967 0.2138
35 A' 3214.2458 1.5113
36 A' 3226.6386 0.0449
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

10 WHATSOEVER THY HAND FINDETH TO DO, DO IT WITH THY MIGHT. FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9