WebMO Job Summary
323237: C12H17(+1) ibuprofen synthesis cation, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
12
H
17
(1+)
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-467.267737313 Hartree
ZPE
0.259077 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-466.995867 Hartree
Enthalpy
-466.994923 Hartree
Free Energy
-467.048030 Hartree
C
v
48.393 cal/mol-K
Entropy
111.774 cal/mol-K
Dipole Moment
6.5913 Debye
Server
batch (330990)
CPU time
6613 sec
Geometry Sequence Energies
Step
Energy
0
-467.208136768
1
-467.245601672
2
-467.254578886
3
-467.260446180
4
-467.262011581
5
-467.262662868
6
-467.263042074
7
-467.262959744
8
-467.263381801
9
-467.263486751
10
-467.262714770
11
-467.263965643
12
-467.264419108
13
-467.264891826
14
-467.264986075
15
-467.265799710
16
-467.266869549
17
-467.267406211
18
-467.267649871
19
-467.267627824
20
-467.267727499
21
-467.267736583
22
-467.267737224
23
-467.267737313
24
-467.267737313
25
-467.267737313
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.59204
0.08646114773
b
0.40266
0.01343129186
c
0.37985
0.01267043216
Partial Charges
Atom
Symbol
Charge
1
C
-0.522470
2
C
-0.083888
3
C
0.169753
4
C
-0.136822
5
C
-0.158967
6
C
0.205464
7
C
-0.161437
8
C
-0.129892
9
H
0.196309
10
H
0.195976
11
C
-0.371577
12
C
-0.089387
13
C
-0.446720
14
H
0.175308
15
H
0.159921
16
H
0.162332
17
C
-0.453976
18
H
0.180512
19
H
0.158269
20
H
0.139916
21
H
0.147158
22
H
0.187676
23
H
0.179182
24
H
0.195144
25
H
0.200892
26
H
0.219609
27
H
0.237407
28
H
0.206487
29
H
0.237822
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
46.1737
0.4077
2
A
50.3949
0.7280
3
A
65.1707
0.1284
4
A
120.1857
0.9841
5
A
154.4139
2.1736
6
A
203.2657
0.0434
7
A
211.4431
0.8096
8
A
231.6460
0.0365
9
A
252.7579
1.1137
10
A
293.0767
3.1481
11
A
308.5482
0.2274
12
A
362.0553
0.2050
13
A
386.5817
0.7654
14
A
403.7062
0.1473
15
A
418.1911
0.2966
16
A
454.0557
1.2233
17
A
524.7444
9.2609
18
A
567.3261
5.4709
19
A
633.5022
2.5744
20
A
714.3347
2.9598
21
A
764.2094
32.2487
22
A
803.7178
23.2755
23
A
822.6030
1.2260
24
A
836.6174
5.7072
25
A
879.0751
0.9381
26
A
885.3788
26.2288
27
A
897.9718
14.5411
28
A
937.4259
4.9779
29
A
950.5149
8.3990
30
A
974.6698
0.0845
31
A
1003.9782
0.4082
32
A
1007.6369
38.0223
33
A
1012.1686
0.3734
34
A
1014.9018
0.3300
35
A
1075.4175
0.0446
36
A
1097.9225
35.4625
37
A
1127.4115
118.0331
38
A
1138.2511
9.6697
39
A
1183.0709
91.4690
40
A
1195.5137
3.9716
41
A
1220.0621
100.3948
42
A
1243.7243
6.8320
43
A
1255.5068
0.3975
44
A
1301.7499
10.1947
45
A
1306.8421
44.8341
46
A
1353.9242
78.3055
47
A
1372.2891
7.9594
48
A
1381.3286
27.3442
49
A
1398.8285
134.7305
50
A
1425.6546
14.0848
51
A
1434.3095
4.5196
52
A
1454.6500
3.0072
53
A
1471.7811
17.6115
54
A
1473.1506
178.1792
55
A
1498.4996
35.8369
56
A
1512.7546
1.9178
57
A
1516.9431
4.8205
58
A
1518.6702
28.7489
59
A
1524.7304
4.5194
60
A
1535.1646
5.6698
61
A
1536.2154
14.6294
62
A
1557.3835
3.2703
63
A
1617.5836
50.4991
64
A
1667.1120
652.6452
65
A
3029.7126
40.7098
66
A
3033.9452
9.2820
67
A
3047.5824
20.1868
68
A
3051.9568
7.7842
69
A
3057.3310
8.8560
70
A
3067.5591
2.0052
71
A
3108.4726
1.5263
72
A
3111.8261
29.2901
73
A
3121.6380
30.4757
74
A
3127.2273
10.9473
75
A
3131.3066
23.9772
76
A
3166.7015
0.0415
77
A
3187.0090
8.7759
78
A
3208.2518
0.1205
79
A
3220.1466
0.4042
80
A
3222.7094
0.3840
81
A
3239.4799
0.2448
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
GARLIC THEN HAVE POWER TO SAVE FROM DEATH BEAR WITH IT THOUGH IT MAKETH UNSAVORY BREATH, AND SCORN NOT GARLIC LIKE SOME THAT THINK IT ONLY MAKETH MEN WINK AND DRINK AND STINK. -- SIR JOHN HARRINGTON, "THE ENGLISHMAN'S DOCTOR", 1609