WebMO Job Summary
124457: 14. 1-(4-bromophenyl)-acetophenone, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry
C
8
H
7
BrO
Symmetry
CS
Basis
6-311+G(2d,p)
RM062X Energy
-2958.41061827 Hartree
ZPE
0.128964 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2958.272600 Hartree
Enthalpy
-2958.271656 Hartree
Free Energy
-2958.317265 Hartree
C
v
33.407 cal/mol-K
Entropy
95.991 cal/mol-K
Dipole Moment
2.4002 Debye
Server
batch (126897)
CPU time
12042.8 sec
Geometry Sequence Energies
Step
Energy
0
-2958.38165204
1
-2958.40884303
2
-2958.41042700
3
-2958.41059910
4
-2958.41061759
5
-2958.41061827
6
-2958.41061827
7
-2958.41061827
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.70936
0.12373093122
b
0.37284
0.01243660373
c
0.33950
0.01132450103
Partial Charges
Atom
Symbol
Charge
1
C
-0.620660
2
C
0.299487
3
C
0.660999
4
C
0.260429
5
C
-0.620925
6
C
0.805413
7
C
-0.679636
8
C
-0.783889
9
H
0.143677
10
H
0.156492
11
Br
-0.078822
12
H
0.158568
13
H
0.171954
14
O
-0.414195
15
H
0.188754
16
H
0.176176
17
H
0.176176
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
70.5177
4.0109
2
A"
82.5517
0.2856
3
A'
162.2605
3.4931
4
A"
214.2809
0.0437
5
A"
251.7397
0.2675
6
A'
253.3099
1.3237
7
A'
297.3303
3.2268
8
A"
419.5010
0.0902
9
A'
429.1739
4.2952
10
A"
476.1815
6.7068
11
A'
506.5065
12.6192
12
A"
604.8882
14.1989
13
A'
625.3252
12.1905
14
A'
643.4296
1.1143
15
A"
742.0460
1.1337
16
A'
774.4977
24.6725
17
A"
848.0113
28.2690
18
A"
873.9167
19.9190
19
A'
974.9501
39.9669
20
A"
986.6305
0.0487
21
A"
1017.6620
0.1419
22
A'
1035.5144
33.6189
23
A"
1057.8628
0.8816
24
A'
1106.3889
1.2838
25
A'
1114.6215
38.0861
26
A'
1144.0376
7.7724
27
A'
1212.9825
12.8015
28
A'
1299.8217
172.6844
29
A'
1324.7651
10.1206
30
A'
1337.2816
3.5023
31
A'
1397.5292
66.0276
32
A'
1449.8073
36.1384
33
A'
1476.6273
11.2066
34
A"
1488.3395
12.1259
35
A'
1540.6310
10.8858
36
A'
1649.7015
22.0403
37
A'
1667.0848
97.2113
38
A'
1815.2099
231.1819
39
A'
3068.3300
1.3994
40
A"
3135.7807
2.4368
41
A'
3182.3501
5.7640
42
A'
3201.4340
0.7550
43
A'
3204.7929
2.4029
44
A'
3214.5328
0.5670
45
A'
3228.4948
0.2218
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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