WebMO Job Summary
262040: 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
-3148.69806716 Hartree
ZPE
0.177288 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-3148.507742 Hartree
Enthalpy
-3148.506798 Hartree
Free Energy
-3148.562599 Hartree
C
v
46.878 cal/mol-K
Entropy
117.445 cal/mol-K
Dipole Moment
3.3553 Debye
Server
class (262985)
CPU time
24980.6 sec
Geometry Sequence Energies
Step
Energy (au)
0
-3148.56806523
1
-3148.63939337
2
-3148.68415858
3
-3148.69421519
4
-3148.69703546
5
-3148.69742361
6
-3148.69715552
7
-3148.69768200
8
-3148.69783671
9
-3148.69803275
10
-3148.69805240
11
-3148.69806400
12
-3148.69806630
13
-3148.69806711
14
-3148.69806716
15
-3148.69806716
16
-3148.69806716
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.97194
0.03242042867
b
0.31241
0.01042087590
c
0.24713
0.00824336948
Partial Charges
Atom
Symbol
Charge
1
C
-0.321754
2
C
0.755542
3
C
-0.487899
4
C
0.147921
5
C
0.217252
6
C
-0.100673
7
C
-0.390078
8
H
0.154910
9
Br
0.111439
10
H
0.199071
11
O
-0.278036
12
C
-0.157179
13
H
0.187995
14
H
0.179508
15
H
0.182845
16
H
0.138667
17
H
0.162531
18
C
0.418985
19
O
-0.442369
20
O
-0.359558
21
H
0.320038
22
H
0.162846
23
H
0.197997
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
46.9875
1.0782
2
A
50.3049
3.8323
3
A
57.9129
2.9340
4
A
82.7025
3.5788
5
A
100.0734
2.9454
6
A
135.3509
10.3470
7
A
177.0911
1.5700
8
A
204.4978
4.1323
9
A
224.0404
0.8828
10
A
300.3241
3.1723
11
A
320.0166
1.3241
12
A
330.7975
0.3241
13
A
337.2470
4.7588
14
A
466.1411
7.5934
15
A
491.7820
9.7046
16
A
533.8463
13.2900
17
A
542.1155
53.8155
18
A
568.8823
39.0569
19
A
620.7880
9.1376
20
A
653.2221
53.4578
21
A
672.1106
78.3209
22
A
751.5576
1.5179
23
A
774.6215
12.6493
24
A
809.3976
8.5678
25
A
851.7306
12.9870
26
A
880.3644
17.3897
27
A
905.9781
4.2872
28
A
951.7677
51.9949
29
A
972.2131
28.6429
30
A
995.8265
11.1852
31
A
1017.0670
3.6905
32
A
1086.1163
13.1371
33
A
1092.3349
1.6929
34
A
1160.3538
1.6498
35
A
1169.4655
401.7567
36
A
1189.9200
13.3943
37
A
1204.5066
4.5697
38
A
1214.4981
70.2320
39
A
1219.7299
20.0670
40
A
1304.9798
8.6745
41
A
1322.0025
3.5901
42
A
1348.6299
114.3646
43
A
1386.9732
70.9841
44
A
1412.0283
157.3537
45
A
1417.5513
35.1399
46
A
1460.0749
45.2251
47
A
1469.4263
104.3094
48
A
1492.9037
6.2819
49
A
1496.8220
17.9523
50
A
1525.2340
374.9010
51
A
1573.1950
200.0370
52
A
1674.0060
82.6488
53
A
1783.9255
300.7595
54
A
3034.5651
1.0649
55
A
3060.5716
5.2159
56
A
3106.5340
1.1675
57
A
3107.8611
14.3008
58
A
3148.7908
1.8032
59
A
3188.5568
0.4324
60
A
3191.6465
3.2105
61
A
3201.3476
0.1550
62
A
3220.9192
4.2636
63
A
3728.3587
156.0153
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
TIME IS IN FACT THE HERO OF THE PLOT. THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954