WebMO Job Summary
199613: C8H7OBr alpha-bromoacetophenone (H2O), Optimize + Vib Freq - 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 FREQ SCRF=(PCM,Solvent=Water)
Method
B3LYP
Stoichiometry
C
8
H
7
BrO
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-2958.55329843 Hartree
ZPE
0.128043 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2958.416272 Hartree
Enthalpy
-2958.415328 Hartree
Free Energy
-2958.461737 Hartree
C
v
32.748 cal/mol-K
Entropy
97.676 cal/mol-K
Dipole Moment
6.4223 Debye
Server
class (200666)
CPU time
4288.8 sec
Geometry Sequence Energies
Step
Energy (au)
0
-2958.55318235
1
-2958.55328439
2
-2958.55329805
3
-2958.55329843
4
-2958.55329843
5
-2958.55329843
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.42743
0.11432675868
b
0.36856
0.01229383829
c
0.33347
0.01112336188
Partial Charges
Atom
Symbol
Charge
1
C
-0.453171
2
C
0.373580
3
C
0.913338
4
C
0.126805
5
C
-0.262369
6
C
-0.067497
7
C
-0.359332
8
C
-0.769653
9
H
0.127588
10
H
0.114985
11
H
0.116954
12
H
0.114339
13
H
0.129699
14
O
-0.490999
15
Br
-0.026110
16
H
0.205921
17
H
0.205921
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
34.9420
1.0781
2
A"
76.6362
9.5958
3
A'
124.5085
0.2366
4
A"
157.9529
0.4391
5
A'
190.0531
1.5282
6
A'
308.4663
11.5153
7
A"
408.4119
0.0062
8
A"
423.5073
0.6555
9
A'
452.0698
0.2227
10
A"
568.9887
12.8188
11
A'
618.5743
95.8132
12
A'
632.9610
15.0759
13
A"
700.5853
67.7572
14
A'
704.5677
23.1438
15
A"
767.8343
67.3657
16
A'
780.7060
0.2911
17
A"
858.0138
0.1402
18
A"
898.8552
6.5133
19
A"
962.8717
0.3829
20
A'
995.4236
107.7720
21
A"
998.4146
0.2244
22
A'
1018.5205
14.4658
23
A"
1020.1521
0.0001
24
A'
1046.5999
1.9873
25
A'
1106.7058
8.0104
26
A"
1168.2461
1.0045
27
A'
1182.0161
37.4220
28
A'
1197.4427
200.1594
29
A'
1208.6216
94.7288
30
A'
1295.5581
36.6063
31
A'
1331.4331
17.1459
32
A'
1359.4698
12.4917
33
A'
1430.4773
36.2385
34
A'
1481.7532
29.5730
35
A'
1525.3229
0.5044
36
A'
1614.3151
24.4684
37
A'
1630.9078
60.1313
38
A'
1721.3737
336.4278
39
A'
3100.5985
26.2372
40
A"
3158.6190
1.9715
41
A'
3171.5784
0.2850
42
A'
3181.0149
9.7092
43
A'
3188.9110
21.9308
44
A'
3198.6746
12.7685
45
A'
3201.8948
7.9937
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934