WebMO Job Summary
406796: C8H7OBr 3'-bromoacetphenone conf 3, Transition State Optimization - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) FREQ
Method
B3LYP
Stoichiometry
C
8
H
7
BrO
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-2958.5411315 Hartree
ZPE
0.126345 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2958.406063 Hartree
Enthalpy
-2958.405119 Hartree
Free Energy
-2958.449996 Hartree
C
v
32.286 cal/mol-K
Entropy
94.451 cal/mol-K
Dipole Moment
3.0395 Debye
Server
class (408366)
CPU time
8870.4 sec
Geometry Sequence Energies
Step
Energy (au)
0
-2958.54036254
1
-2958.54093968
2
-2958.54047325
3
-2958.54087795
4
-2958.54098451
5
-2958.54102260
6
-2958.54125176
7
-2958.54110198
8
-2958.54112883
9
-2958.54113141
10
-2958.54113150
11
-2958.54113150
12
-2958.54113150
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.89387
0.06317270330
b
0.46145
0.01539231517
c
0.39882
0.01330320324
Partial Charges
Atom
Symbol
Charge
1
C
-0.496934
2
C
0.303350
3
C
0.609605
4
C
-0.584243
5
C
0.654057
6
C
-0.402724
7
C
-0.085597
8
C
-0.416679
9
H
0.096338
10
H
0.095346
11
H
0.118045
12
Br
-0.057007
13
H
0.120079
14
O
-0.384872
15
H
0.146284
16
H
0.141913
17
H
0.143038
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
-69.6323
4.1842
2
A
107.8587
2.9886
3
A
118.1575
0.5817
4
A
136.2701
0.0614
5
A
165.1936
0.6477
6
A
272.7453
0.7297
7
A
294.9996
1.7482
8
A
325.7362
1.0490
9
A
365.6054
4.4549
10
A
444.4411
4.4029
11
A
555.7055
11.7151
12
A
602.2594
1.3578
13
A
621.7365
10.0497
14
A
674.7721
12.6501
15
A
708.9613
26.2246
16
A
779.4680
23.7491
17
A
798.8794
30.9419
18
A
900.4016
12.5061
19
A
917.0436
0.3657
20
A
976.5554
10.4589
21
A
987.3793
0.2910
22
A
1016.6027
2.6925
23
A
1033.9098
1.0060
24
A
1085.9919
25.0954
25
A
1104.8746
15.1501
26
A
1124.0974
2.3867
27
A
1196.4369
0.7438
28
A
1264.8246
146.4865
29
A
1293.9602
6.0422
30
A
1340.9605
0.1476
31
A
1385.4106
43.5395
32
A
1437.6746
18.3638
33
A
1460.4942
15.4369
34
A
1470.0202
7.3782
35
A
1506.8052
8.8602
36
A
1598.6031
42.2383
37
A
1628.4661
3.7948
38
A
1771.6541
207.8588
39
A
3027.0438
1.1180
40
A
3079.9368
3.7370
41
A
3134.8002
12.1087
42
A
3167.9846
2.0997
43
A
3182.6760
7.9789
44
A
3188.6767
0.0040
45
A
3203.0990
1.7382
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C.