WebMO Job Summary

406781: C8H7OBr 3'-bromoacetphenone conf 2, 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 C8H7BrO
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -2958.5496562 Hartree
ZPE 0.127043 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2958.413290 Hartree
Enthalpy -2958.412346 Hartree
Free Energy -2958.458848 Hartree
Cv 33.982 cal/mol-K
Entropy 97.872 cal/mol-K
Dipole Moment 4.0280 Debye
Server class (408351)
CPU time 3891.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -2958.53686747  
1 -2958.54932153  
2 -2958.54963529  
3 -2958.54965504  
4 -2958.54965620  
5 -2958.54965620  
6 -2958.54965620  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.05289 0.06847703954
b 0.46902 0.01564482319
c 0.38270 0.01276549792

Partial Charges

Atom Symbol Charge
1 C -0.518207  
2 C 0.413358  
3 C 0.813413  
4 C -0.149497  
5 C 0.484282  
6 C -0.407934  
7 C -0.235562  
8 C -0.802616  
9 H 0.099544  
10 H 0.094802  
11 H 0.121089  
12 Br -0.050241  
13 H 0.157368  
14 O -0.456364  
15 H 0.153817  
16 H 0.141375  
17 H 0.141375  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 44.6823 3.5541
2 A' 135.2537 1.5718
3 A" 139.9827 0.0360
4 A" 152.4396 0.0432
5 A" 181.4046 0.0389
6 A' 265.7777 4.6516
7 A' 304.6347 0.7457
8 A' 382.0347 2.2206
9 A" 423.2053 0.5083
10 A' 480.4626 1.9484
11 A" 482.4329 4.5070
12 A' 595.7572 28.4513
13 A" 620.7487 0.6430
14 A' 673.4948 23.3888
15 A" 697.0051 22.2619
16 A' 780.5452 24.6105
17 A" 797.2264 30.4741
18 A" 927.7185 0.0777
19 A" 946.4948 9.2344
20 A' 966.3636 17.6973
21 A" 990.8784 0.0006
22 A' 1017.8464 2.4522
23 A" 1048.4913 0.6361
24 A' 1086.9794 19.6905
25 A' 1094.5254 0.3457
26 A' 1123.6941 2.1998
27 A' 1196.8738 6.9732
28 A' 1261.2202 272.2116
29 A' 1303.6319 2.1038
30 A' 1336.1007 2.0684
31 A' 1386.7323 35.9270
32 A' 1449.1165 48.8364
33 A' 1470.4909 11.5659
34 A" 1479.5779 11.1792
35 A' 1503.7205 13.4078
36 A' 1602.0654 35.8115
37 A' 1623.9536 6.1008
38 A' 1744.1775 186.2277
39 A' 3033.4759 2.4090
40 A" 3088.6085 6.0487
41 A' 3141.3797 10.0595
42 A' 3175.2093 4.7795
43 A' 3196.9812 3.0607
44 A' 3202.4336 3.4425
45 A' 3209.7672 5.7743
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH