WebMO Job Summary
672904: C9H8O4 UW-Bootcamp aspirin, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry
C
9
H
8
O
4
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-648.903535691 Hartree
ZPE
0.156249 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-648.735462 Hartree
Enthalpy
-648.734518 Hartree
Free Energy
-648.787029 Hartree
C
v
43.114 cal/mol-K
Entropy
110.519 cal/mol-K
Dipole Moment
2.8928 Debye
Server
batch (686241)
CPU time
40962.1 sec
Geometry Sequence Energies
Step
Energy
0
-648.903073596
1
-648.903421117
2
-648.903099871
3
-648.903507483
4
-648.903527936
5
-648.903518973
6
-648.903532204
7
-648.903533495
8
-648.903534203
9
-648.903535089
10
-648.903535379
11
-648.903535473
12
-648.903535518
13
-648.903535578
14
-648.903535649
15
-648.903535691
16
-648.903535691
17
-648.903535691
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.12490
0.03752262507
b
0.75129
0.02506033691
c
0.50012
0.01668220753
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
22.3398
1.3673
2
A
66.9904
1.7924
3
A
71.2371
0.7622
4
A
90.6932
1.3297
5
A
97.7964
2.6049
6
A
137.5785
3.0056
7
A
228.8380
3.8889
8
A
275.7322
1.0758
9
A
310.9218
1.4349
10
A
360.2879
0.1621
11
A
407.8585
7.9978
12
A
438.8463
5.6428
13
A
518.7146
1.5659
14
A
544.0513
4.3699
15
A
556.5526
1.8837
16
A
600.5888
9.4114
17
A
601.8671
57.8895
18
A
640.7091
25.5325
19
A
668.5655
16.7080
20
A
721.8030
50.3180
21
A
746.1945
39.4042
22
A
776.0178
16.5987
23
A
811.2056
0.2081
24
A
839.8370
22.0394
25
A
892.8045
8.6348
26
A
929.9462
40.8958
27
A
982.4385
3.5405
28
A
1004.2944
0.3028
29
A
1018.8369
59.8926
30
A
1058.1844
29.3857
31
A
1065.2926
4.6013
32
A
1104.5479
22.2010
33
A
1128.4322
102.7235
34
A
1180.8742
42.2504
35
A
1201.9288
192.4571
36
A
1218.9666
478.4839
37
A
1232.6048
69.5372
38
A
1294.2122
35.9371
39
A
1330.3767
8.5498
40
A
1379.4462
113.7987
41
A
1399.7821
46.5899
42
A
1472.2388
16.5509
43
A
1476.6343
7.8346
44
A
1487.0151
55.9243
45
A
1516.6343
21.5957
46
A
1612.4264
3.8654
47
A
1644.3377
57.5789
48
A
1770.3785
380.7203
49
A
1817.9882
233.5486
50
A
3052.0744
1.6346
51
A
3110.8917
3.1749
52
A
3155.6465
5.6124
53
A
3172.8002
2.3159
54
A
3187.0902
8.8836
55
A
3196.6506
3.3722
56
A
3206.0278
4.1785
57
A
3748.1503
92.2820
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE