WebMO Job Summary
262036: C9H10O3 brominated 4′-methoxyphenylacetic acid C1 2, 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
9
BrO
3
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-3148.37739944 Hartree
ZPE
0.165186 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-3148.199517 Hartree
Enthalpy
-3148.198573 Hartree
Free Energy
-3148.253906 Hartree
C
v
45.870 cal/mol-K
Entropy
116.459 cal/mol-K
Dipole Moment
1.4505 Debye
Server
class (262981)
CPU time
29917.4 sec
Geometry Sequence Energies
Step
Energy (au)
0
-3147.17703620
1
-3147.68102097
2
-3148.15756720
3
-3148.33911931
4
-3148.37464705
5
-3148.37662206
6
-3148.37686045
7
-3148.37684996
8
-3148.37681203
9
-3148.37696469
10
-3148.37711721
11
-3148.37726006
12
-3148.37732545
13
-3148.37736587
14
-3148.37736693
15
-3148.37738144
16
-3148.37739009
17
-3148.37739793
18
-3148.37739897
19
-3148.37739926
20
-3148.37739944
21
-3148.37739944
22
-3148.37739944
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.85880
0.02864648450
b
0.38974
0.01300032705
c
0.29041
0.00968703489
Partial Charges
Atom
Symbol
Charge
1
C
-0.501290
2
C
0.487593
3
C
-0.008108
4
C
-0.136526
5
C
0.340515
6
C
-0.244797
7
C
-0.070065
8
H
0.083615
9
H
0.094441
10
O
-0.443455
11
C
-0.152307
12
H
0.139648
13
H
0.139707
14
H
0.136452
15
H
0.119459
16
Br
-0.070069
17
C
0.299193
18
O
-0.378343
19
H
0.287903
20
O
-0.423882
21
H
0.134465
22
H
0.165852
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
31.1719
0.2436
2
A
36.8204
0.9798
3
A
49.5031
2.2352
4
A
98.4356
1.1495
5
A
146.7808
1.6626
6
A
156.1198
1.4258
7
A
180.1053
2.1609
8
A
240.0372
1.8424
9
A
250.8635
0.4057
10
A
281.9688
1.5651
11
A
346.0182
0.2607
12
A
364.2821
1.9702
13
A
396.5118
0.4549
14
A
456.8991
3.7090
15
A
484.8487
8.4577
16
A
511.9468
23.0254
17
A
562.4215
40.3879
18
A
587.0285
4.8110
19
A
637.8328
33.4496
20
A
656.5228
69.6974
21
A
685.7674
8.8339
22
A
720.2327
1.8948
23
A
801.4252
15.9429
24
A
832.6088
17.6784
25
A
860.6114
21.2063
26
A
875.5310
33.4889
27
A
891.8772
27.5821
28
A
944.3692
10.6367
29
A
962.7538
1.2314
30
A
1047.6230
27.9623
31
A
1057.9801
49.6874
32
A
1134.1529
416.0268
33
A
1156.6953
0.0657
34
A
1170.8122
0.8756
35
A
1205.1745
4.0620
36
A
1208.8822
12.6315
37
A
1228.5699
1.6938
38
A
1274.0763
199.4513
39
A
1298.3787
5.8759
40
A
1312.1242
7.2116
41
A
1340.5909
63.5787
42
A
1385.5410
43.9443
43
A
1430.8581
4.6451
44
A
1458.7004
23.2277
45
A
1474.6779
23.9959
46
A
1495.2253
9.6532
47
A
1504.8376
33.0968
48
A
1531.7879
136.6575
49
A
1595.7378
40.9058
50
A
1644.5469
120.5229
51
A
1812.7333
242.0864
52
A
3009.4878
45.7978
53
A
3047.1092
11.4996
54
A
3068.6723
30.0323
55
A
3089.0522
1.0107
56
A
3134.9733
18.9472
57
A
3164.7978
9.0208
58
A
3196.1148
3.1294
59
A
3225.4316
1.2472
60
A
3751.4597
75.9006
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME