WebMO Job Summary
556250: C10H12O4 D-A Exo product, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
10
H
12
O
4
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-689.178151555 Hartree
ZPE
0.211473 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-688.954357 Hartree
Enthalpy
-688.953413 Hartree
Free Energy
-689.005267 Hartree
C
v
47.765 cal/mol-K
Entropy
109.137 cal/mol-K
Dipole Moment
4.3840 Debye
Server
batch (569313)
CPU time
9168.2 sec
Geometry Sequence Energies
Step
Energy
0
-689.163523588
1
-689.169302481
2
-689.170977859
3
-689.175609430
4
-689.176293186
5
-689.177562768
6
-689.177975324
7
-689.178008951
8
-689.178127445
9
-689.178142834
10
-689.178149226
11
-689.178150988
12
-689.178151555
13
-689.178151555
14
-689.178151555
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.98637
0.03290176166
b
0.64596
0.02154690629
c
0.42234
0.01408774600
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
49.8335
0.4627
2
A
65.6886
2.5730
3
A
127.4393
3.1638
4
A
150.6831
3.1140
5
A
173.4114
11.5212
6
A
195.5051
6.2349
7
A
218.3867
1.2983
8
A
244.9631
1.0439
9
A
278.8896
0.5174
10
A
318.4208
2.6286
11
A
345.1711
0.1710
12
A
366.9489
12.1896
13
A
421.7525
0.9045
14
A
454.4862
52.3965
15
A
476.1912
87.9036
16
A
490.2629
177.9243
17
A
528.7229
8.8781
18
A
597.3001
1.9274
19
A
618.7265
11.9366
20
A
640.5484
4.1753
21
A
675.4348
10.3610
22
A
731.3839
7.5322
23
A
777.4668
17.2867
24
A
786.8407
1.7396
25
A
826.7470
13.9083
26
A
880.7673
5.5709
27
A
906.2786
5.0156
28
A
942.6330
16.4928
29
A
964.8631
147.0305
30
A
985.0340
0.1864
31
A
1026.3851
2.7375
32
A
1040.9033
54.9244
33
A
1058.9419
2.8777
34
A
1089.3855
101.9606
35
A
1103.3470
31.3138
36
A
1115.0726
40.2573
37
A
1135.0027
30.6314
38
A
1143.8729
19.6992
39
A
1175.9650
3.8304
40
A
1224.1754
16.4852
41
A
1241.7773
106.1528
42
A
1251.8256
64.8813
43
A
1264.7406
25.0670
44
A
1275.6122
14.0787
45
A
1305.2941
28.7638
46
A
1317.8773
0.9393
47
A
1336.4214
17.6492
48
A
1342.4226
4.2453
49
A
1367.6364
4.9542
50
A
1387.4686
4.0768
51
A
1395.6749
3.7543
52
A
1426.0765
0.0722
53
A
1444.8190
8.3237
54
A
1459.8793
73.3505
55
A
1527.5274
6.6195
56
A
1534.2919
5.9060
57
A
1547.8622
1.2009
58
A
1726.1652
3.3814
59
A
1850.9781
496.1342
60
A
1928.6207
122.5978
61
A
2986.9521
21.7654
62
A
2989.4897
46.5960
63
A
2999.9217
31.0113
64
A
3051.9077
22.5579
65
A
3057.9944
2.6422
66
A
3071.4636
38.1536
67
A
3093.6676
5.8808
68
A
3114.7890
27.9585
69
A
3151.0404
7.1417
70
A
3160.4800
4.2035
71
A
3182.0357
26.5800
72
A
3679.5193
71.7930
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR