WebMO Job Summary
115910: C8H7OBr 4'-bromoacetophenone, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry
C
8
H
7
BrO
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-2958.55036401 Hartree
ZPE
0.127118 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2958.413927 Hartree
Enthalpy
-2958.412983 Hartree
Free Energy
-2958.459393 Hartree
C
v
33.936 cal/mol-K
Entropy
97.677 cal/mol-K
Dipole Moment
2.4404 Debye
Server
batch (118101)
CPU time
7930 sec
Geometry Sequence Energies
Step
Energy
0
-2958.55008876
1
-2958.55035993
2
-2958.55036401
3
-2958.55036401
4
-2958.55036401
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.69938
0.12339803425
b
0.36862
0.01229583968
c
0.33591
0.01120475152
Partial Charges
Atom
Symbol
Charge
1
C
-0.514887
2
C
0.414525
3
C
0.837368
4
C
-0.786827
5
C
-0.620697
6
C
0.711682
7
C
-0.557110
8
C
0.117853
9
H
0.134131
10
H
0.119296
11
Br
-0.047623
12
H
0.116927
13
H
0.101735
14
O
-0.460075
15
H
0.153387
16
H
0.140158
17
H
0.140158
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
60.8206
3.5831
2
A"
75.6456
0.8485
3
A"
148.3693
0.0214
4
A'
153.3369
3.4100
5
A"
243.3141
0.3350
6
A'
245.0359
1.9094
7
A'
283.1765
2.5976
8
A"
416.4396
0.0099
9
A'
421.3517
5.9777
10
A"
469.2859
6.7900
11
A'
496.3927
10.4903
12
A"
598.7499
13.2376
13
A'
614.6816
10.6759
14
A'
643.3053
1.2550
15
A"
731.7033
1.5815
16
A'
760.6572
24.0678
17
A"
834.7217
21.3398
18
A"
855.3144
23.2612
19
A'
959.2903
56.1671
20
A"
971.1707
0.0055
21
A"
1000.6391
0.4149
22
A'
1030.4204
43.0864
23
A"
1049.4687
0.7294
24
A'
1079.7471
22.4148
25
A'
1094.4504
22.4130
26
A'
1133.4936
5.7057
27
A'
1203.7527
24.0173
28
A'
1274.7209
193.2234
29
A'
1316.1246
7.3867
30
A'
1332.9710
6.2302
31
A'
1390.1770
37.0533
32
A'
1428.2244
36.2169
33
A'
1470.3873
13.3782
34
A"
1480.9149
11.0837
35
A'
1519.2629
11.3673
36
A'
1599.5137
21.4327
37
A'
1621.2249
124.0548
38
A'
1738.9096
213.8416
39
A'
3033.6644
2.7458
40
A"
3088.4460
6.3828
41
A'
3142.0721
10.8942
42
A'
3187.2914
2.6487
43
A'
3191.9056
0.4974
44
A'
3203.0267
2.7892
45
A'
3204.6516
0.9152
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
NEVER LISTEN TO CRITICISM OR YOU'LL BE DOIN' EVERYBODY ELSE'S THING BUT BUT YOUR OWN. -- ANDY CAPP