WebMO Job Summary
262041: C9H10O3Br(+1) bromination 4′-methoxyphenylacetic acid arenium, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
9
H
10
BrO
3
(1+)
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-3148.68113115 Hartree
ZPE
0.176052 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-3148.492101 Hartree
Enthalpy
-3148.491157 Hartree
Free Energy
-3148.546906 Hartree
C
v
46.938 cal/mol-K
Entropy
117.335 cal/mol-K
Dipole Moment
4.0344 Debye
Server
class (262986)
CPU time
34450.3 sec
Geometry Sequence Energies
Step
Energy (au)
0
-3148.55227694
1
-3148.61350862
2
-3148.65741640
3
-3148.67216697
4
-3148.67702808
5
-3148.67681437
6
-3148.67842208
7
-3148.67937424
8
-3148.67809273
9
-3148.68036750
10
-3148.68049033
11
-3148.68065814
12
-3148.68080598
13
-3148.68086937
14
-3148.68100614
15
-3148.68110047
16
-3148.68112416
17
-3148.68112844
18
-3148.68113009
19
-3148.68113081
20
-3148.68113109
21
-3148.68113115
22
-3148.68113115
23
-3148.68113115
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.80791
0.02694897682
b
0.38919
0.01298198102
c
0.30066
0.01002893809
Partial Charges
Atom
Symbol
Charge
1
C
-0.374625
2
C
0.967609
3
C
-0.746449
4
C
0.325306
5
C
0.058260
6
C
0.113702
7
C
-0.457683
8
H
0.143187
9
H
0.169048
10
O
-0.410227
11
C
-0.160849
12
H
0.176494
13
H
0.160297
14
H
0.161456
15
H
0.167011
16
Br
0.072250
17
H
0.267471
18
C
0.432710
19
O
-0.431197
20
O
-0.346175
21
H
0.326180
22
H
0.173628
23
H
0.212597
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
30.6382
0.3461
2
A
51.8145
1.2213
3
A
62.7075
0.7271
4
A
68.2207
1.3431
5
A
128.0290
7.5767
6
A
145.0829
6.5818
7
A
183.9636
4.1350
8
A
212.1096
0.4593
9
A
242.3241
2.9985
10
A
293.8785
5.1825
11
A
336.2624
1.2590
12
A
340.8843
3.3738
13
A
349.6301
4.5995
14
A
458.2463
1.1312
15
A
475.4488
0.3597
16
A
525.3273
2.9522
17
A
534.1152
22.8489
18
A
560.4886
25.8348
19
A
618.9909
23.3096
20
A
647.3614
32.8086
21
A
681.6673
63.4132
22
A
719.1808
38.8308
23
A
782.1513
18.8419
24
A
812.8635
28.7582
25
A
861.3179
27.6667
26
A
880.1000
25.4474
27
A
896.9529
9.9111
28
A
955.8037
6.1146
29
A
993.3052
6.7072
30
A
1017.5674
81.3659
31
A
1037.2336
2.1502
32
A
1052.4657
17.7957
33
A
1093.8539
26.9278
34
A
1150.8729
356.6739
35
A
1168.5758
1.1098
36
A
1182.4785
115.5784
37
A
1195.6525
9.6980
38
A
1204.9071
11.1556
39
A
1216.1145
7.7213
40
A
1280.2772
6.7052
41
A
1290.9665
205.7870
42
A
1331.2072
31.7343
43
A
1371.4620
20.9022
44
A
1380.2604
228.2652
45
A
1406.4345
50.5709
46
A
1461.4529
29.0670
47
A
1472.6846
93.1056
48
A
1493.3205
19.5324
49
A
1495.4852
258.4207
50
A
1497.8309
16.3001
51
A
1574.2727
159.2130
52
A
1622.5499
98.3548
53
A
1791.1911
239.7301
54
A
2882.8346
280.8739
55
A
3015.6886
7.8926
56
A
3031.7283
13.3861
57
A
3105.2764
10.9192
58
A
3121.6277
0.6217
59
A
3170.7136
1.8184
60
A
3179.3287
2.6222
61
A
3192.7317
3.5931
62
A
3220.6556
6.0051
63
A
3719.3105
177.7336
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
Until you make peace with who you are, you'll never be content with what you have. -- Doris Mortman