WebMO Job Summary
262037: C9H10O3 brominated 4′-methoxyphenylacetic acid C1 3, 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
-3148.37513883 Hartree
ZPE
0.165175 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-3148.197181 Hartree
Enthalpy
-3148.196237 Hartree
Free Energy
-3148.252707 Hartree
C
v
45.823 cal/mol-K
Entropy
118.851 cal/mol-K
Dipole Moment
2.5103 Debye
Server
class (262982)
CPU time
38865.3 sec
Geometry Sequence Energies
Step
Energy (au)
0
-3147.17149327
1
-3147.67940204
2
-3148.15812841
3
-3148.33560452
4
-3148.37208729
5
-3148.37470362
6
-3148.37486826
7
-3148.37489475
8
-3148.37495943
9
-3148.37497791
10
-3148.37498124
11
-3148.37498254
12
-3148.37498422
13
-3148.37498671
14
-3148.37498920
15
-3148.37499362
16
-3148.37500719
17
-3148.32311601
18
-3148.37507211
19
-3148.37501528
20
-3148.36896626
21
-3148.37511404
22
-3148.37513276
23
-3148.37513587
24
-3148.37513722
25
-3148.37513735
26
-3148.37513791
27
-3148.37513825
28
-3148.37513866
29
-3148.37513880
30
-3148.37513883
31
-3148.37513883
32
-3148.37513883
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.93534
0.03119958408
b
0.30012
0.01001092563
c
0.23862
0.00795950644
Partial Charges
Atom
Symbol
Charge
1
C
-0.379111
2
C
0.611205
3
C
-0.541197
4
C
-0.079483
5
C
-0.114761
6
C
0.361633
7
C
-0.126591
8
H
0.108799
9
Br
-0.021111
10
O
-0.415249
11
C
-0.140572
12
H
0.143101
13
H
0.138929
14
H
0.135575
15
H
0.091338
16
H
0.087458
17
C
0.390302
18
O
-0.390737
19
H
0.293855
20
O
-0.449400
21
H
0.138889
22
H
0.157129
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
16.2532
1.4378
2
A
25.2926
0.3066
3
A
57.8558
2.5150
4
A
101.5729
1.7107
5
A
134.7363
2.7417
6
A
151.2247
0.4909
7
A
197.9140
0.7619
8
A
204.3489
1.1672
9
A
245.8224
0.6891
10
A
301.7625
2.3873
11
A
337.8846
0.3216
12
A
352.9750
0.2702
13
A
367.9507
0.7353
14
A
451.8103
2.5923
15
A
492.0922
6.4005
16
A
529.9167
29.3398
17
A
567.6710
9.5376
18
A
582.4697
44.4328
19
A
647.6300
63.7267
20
A
662.8138
59.6716
21
A
697.7339
2.6184
22
A
732.5681
3.7253
23
A
782.3552
9.3496
24
A
818.5819
18.8116
25
A
860.8383
9.1624
26
A
902.3161
12.1021
27
A
912.6372
14.5990
28
A
945.3569
3.3867
29
A
957.4338
11.1297
30
A
1046.7800
19.4831
31
A
1077.7380
80.2079
32
A
1131.4926
388.8692
33
A
1170.6351
1.0218
34
A
1175.2725
20.9494
35
A
1205.6770
3.6243
36
A
1213.5295
29.4792
37
A
1228.1847
11.3490
38
A
1286.5581
144.4100
39
A
1302.6043
71.3769
40
A
1310.1025
12.8340
41
A
1326.4385
29.1590
42
A
1382.3340
46.6301
43
A
1438.3191
13.6999
44
A
1461.3834
20.9383
45
A
1475.9937
11.9908
46
A
1495.3578
9.1782
47
A
1503.6511
41.5049
48
A
1533.4571
133.9176
49
A
1599.1375
5.8530
50
A
1643.0839
31.5814
51
A
1811.1403
251.2345
52
A
3010.5289
53.3852
53
A
3025.3981
13.2868
54
A
3070.2276
29.7789
55
A
3089.4599
4.3110
56
A
3136.1443
15.8444
57
A
3176.2407
6.9745
58
A
3182.3036
1.9100
59
A
3206.4959
4.8959
60
A
3748.0280
75.4124
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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