WebMO Job Summary
199215: 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
Method
B3LYP
Stoichiometry
C
8
H
7
BrO
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-2958.55040905 Hartree
ZPE
0.127075 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2958.414006 Hartree
Enthalpy
-2958.413061 Hartree
Free Energy
-2958.459544 Hartree
C
v
33.949 cal/mol-K
Entropy
97.832 cal/mol-K
Dipole Moment
2.4385 Debye
Server
class (200278)
CPU time
4299.7 sec
Geometry Sequence Energies
Step
Energy (au)
0
-2958.53769352
1
-2958.55009575
2
-2958.55039234
3
-2958.55040810
4
-2958.55040905
5
-2958.55040905
6
-2958.55040905
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.69902
0.12338602594
b
0.36851
0.01229217047
c
0.33582
0.01120174944
Partial Charges
Atom
Symbol
Charge
1
C
-0.514736
2
C
0.414786
3
C
0.837306
4
C
0.118530
5
C
-0.557039
6
C
0.710638
7
C
-0.619649
8
C
-0.787567
9
H
0.101712
10
H
0.116971
11
Br
-0.048034
12
H
0.119330
13
H
0.134028
14
O
-0.459957
15
H
0.153360
16
H
0.140161
17
H
0.140161
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
55.6294
3.3358
2
A"
75.9997
1.0607
3
A"
150.1022
0.0321
4
A'
153.2519
3.4204
5
A"
243.4595
0.3420
6
A'
245.0719
1.8975
7
A'
283.1828
2.6506
8
A"
416.4645
0.0088
9
A'
420.5635
5.9093
10
A"
469.0495
6.6547
11
A'
495.9542
10.4363
12
A"
597.2417
13.3348
13
A'
614.0923
10.7206
14
A'
643.4036
1.2316
15
A"
731.1928
1.5008
16
A'
760.5086
24.1628
17
A"
835.6926
21.5442
18
A"
855.5176
23.2178
19
A'
958.3163
55.9444
20
A"
971.7932
0.0096
21
A"
1000.5400
0.4124
22
A'
1030.1269
43.4884
23
A"
1048.6778
0.7303
24
A'
1079.4996
21.5343
25
A'
1093.7899
23.1932
26
A'
1133.3624
5.6769
27
A'
1203.2156
24.7102
28
A'
1273.2637
193.0172
29
A'
1316.4787
7.5399
30
A'
1331.9969
6.2625
31
A'
1387.4052
36.7901
32
A'
1427.3298
35.4999
33
A'
1470.3822
13.3661
34
A"
1479.9803
11.0741
35
A'
1519.1819
11.7519
36
A'
1600.0181
21.5856
37
A'
1620.7229
123.3009
38
A'
1740.2678
214.4306
39
A'
3032.7196
2.7401
40
A"
3087.5217
6.4048
41
A'
3140.9246
10.9366
42
A'
3186.9926
2.6379
43
A'
3191.2323
0.6273
44
A'
3202.8263
2.7682
45
A'
3204.3453
0.7977
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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