WebMO Job Summary
105282: C8H7OBr 4'-bromoacetophenone, 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 Geom=Connectivity
Method
B3LYP
Stoichiometry
C
8
H
7
BrO
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-2958.55040803 Hartree
ZPE
0.127073 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2958.414014 Hartree
Enthalpy
-2958.413069 Hartree
Free Energy
-2958.459523 Hartree
C
v
33.943 cal/mol-K
Entropy
97.769 cal/mol-K
Dipole Moment
2.4404 Debye
Server
class (106038)
CPU time
3721.1 sec
Geometry Sequence Energies
Step
Energy (au)
0
-2958.52043487
1
-2958.54860886
2
-2958.55020772
3
-2958.55037838
4
-2958.55040803
5
-2958.55040803
6
-2958.55040803
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.69824
0.12336000794
b
0.36853
0.01229283760
c
0.33583
0.01120208301
Partial Charges
Atom
Symbol
Charge
1
C
-0.514399
2
C
0.415029
3
C
0.836403
4
C
0.119067
5
C
-0.557704
6
C
0.710918
7
C
-0.619835
8
C
-0.787197
9
H
0.101712
10
H
0.117022
11
Br
-0.048100
12
H
0.119385
13
H
0.134181
14
O
-0.460184
15
H
0.153343
16
H
0.140179
17
H
0.140179
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
56.2848
3.2977
2
A"
76.1170
1.0994
3
A"
152.5877
0.0335
4
A'
153.3806
3.4111
5
A"
243.5590
0.3417
6
A'
245.0603
1.9010
7
A'
283.3634
2.6418
8
A"
416.5740
0.0090
9
A'
420.5953
5.9307
10
A"
469.2296
6.6698
11
A'
496.0279
10.4718
12
A"
597.3789
13.3265
13
A'
614.1904
10.7306
14
A'
643.3108
1.2422
15
A"
731.3059
1.5065
16
A'
760.4462
24.1162
17
A"
835.9514
21.5746
18
A"
855.8633
23.1644
19
A'
958.6239
55.8674
20
A"
971.8840
0.0096
21
A"
1000.7366
0.4148
22
A'
1029.9542
43.5066
23
A"
1048.8399
0.7316
24
A'
1079.2263
22.1395
25
A'
1093.6411
22.5301
26
A'
1133.3195
5.7429
27
A'
1203.0579
24.7383
28
A'
1273.6680
192.6720
29
A'
1315.6481
7.9229
30
A'
1331.8728
6.1110
31
A'
1387.3450
37.2188
32
A'
1427.5719
35.6827
33
A'
1470.5982
13.4465
34
A"
1479.6431
11.0757
35
A'
1518.7570
11.4791
36
A'
1599.0640
21.1171
37
A'
1620.5983
124.0083
38
A'
1739.0769
213.8828
39
A'
3031.8223
2.7993
40
A"
3086.0631
6.4149
41
A'
3142.6186
10.7855
42
A'
3186.5126
2.6548
43
A'
3190.7773
0.6396
44
A'
3202.3892
2.7624
45
A'
3203.9046
0.8036
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL.