WebMO Job Summary
401922: C6H10O3 342 ethyl acetoacetate, 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 Geom=Connectivity
Stoichiometry
C
6
H
10
O
3
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-460.496794398 Hartree
ZPE
0.154914 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-460.331188 Hartree
Enthalpy
-460.330244 Hartree
Free Energy
-460.379859 Hartree
C
v
35.992 cal/mol-K
Entropy
104.423 cal/mol-K
Dipole Moment
3.1952 Debye
Server
batch (413094)
CPU time
10613.4 sec
Geometry Sequence Energies
Step
Energy
0
-460.456368235
1
-460.490817749
2
-460.493871757
3
-460.485111012
4
-460.495428355
5
-460.496591785
6
-460.495640187
7
-460.496661976
8
-460.496450458
9
-460.496544678
10
-460.496782948
11
-460.496787019
12
-460.496791007
13
-460.496792832
14
-460.496793915
15
-460.496794535
16
-460.496794398
17
-460.496794398
18
-460.496794398
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.21983
0.10740196806
b
0.82844
0.02763378390
c
0.75029
0.02502698050
Partial Charges
Atom
Symbol
Charge
1
C
-0.576101
2
C
0.646388
3
C
-0.363706
4
C
0.426104
5
O
-0.361463
6
C
0.146322
7
C
-0.480887
8
H
0.127084
9
H
0.121670
10
H
0.130007
11
H
0.136152
12
H
0.129051
13
O
-0.404328
14
H
0.152006
15
H
0.151497
16
O
-0.408149
17
H
0.149201
18
H
0.132603
19
H
0.146552
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
30.4021
1.7466
2
A
41.9375
2.9430
3
A
76.4218
2.6021
4
A
99.4149
1.4518
5
A
109.3200
0.4518
6
A
189.6359
4.8078
7
A
193.1218
3.8397
8
A
267.7371
0.5579
9
A
315.5483
2.8517
10
A
370.9580
6.9875
11
A
417.2380
0.8722
12
A
474.9953
1.7771
13
A
543.4562
21.1875
14
A
628.0335
6.4549
15
A
742.2746
0.7834
16
A
813.6510
1.3682
17
A
831.9062
6.2335
18
A
855.0378
10.9200
19
A
889.7070
7.1191
20
A
942.3495
14.2515
21
A
993.3081
9.5723
22
A
1035.7502
8.6850
23
A
1059.1587
82.3585
24
A
1136.1367
12.2101
25
A
1168.9189
170.5747
26
A
1178.5106
3.2918
27
A
1187.1433
58.8283
28
A
1293.5214
227.8352
29
A
1298.3918
17.7211
30
A
1328.8665
134.0117
31
A
1389.2520
38.5478
32
A
1400.3727
5.6899
33
A
1425.6548
11.1072
34
A
1448.2513
17.7856
35
A
1466.1910
23.9063
36
A
1477.8734
12.6414
37
A
1487.5725
7.3384
38
A
1499.0774
1.9683
39
A
1516.7969
7.6385
40
A
1776.7235
247.7350
41
A
1797.8296
204.5401
42
A
3029.6358
1.7929
43
A
3036.6947
17.0297
44
A
3050.0473
5.7578
45
A
3056.2808
13.2503
46
A
3083.8842
5.2722
47
A
3089.3277
0.5712
48
A
3098.8385
3.5387
49
A
3101.4193
23.7100
50
A
3115.1374
33.3932
51
A
3139.5990
7.1108
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
... FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER