WebMO Job Summary
373240: C9H16O4 ethyl levulinate acetal (85 °C), 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 temperature=358
Method
B3LYP
Stoichiometry
C
9
H
16
O
4
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-653.702690124 Hartree
ZPE
0.247034 Hartree
Conditions
358.000K, 1.00000 atm
Internal Energy
-653.435924 Hartree
Enthalpy
-653.434790 Hartree
Free Energy
-653.511964 Hartree
C
v
60.673 cal/mol-K
Entropy
135.271 cal/mol-K
Dipole Moment
1.5805 Debye
Server
class (374634)
CPU time
10030.8 sec
Geometry Sequence Energies
Step
Energy (au)
0
-653.702690124
1
-653.702690124
2
-653.702690124
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.13521
0.07122293917
b
0.29280
0.00976675671
c
0.28489
0.00950290751
Partial Charges
Atom
Symbol
Charge
1
C
-0.301005
2
C
-0.230121
3
O
-0.331564
4
C
0.056153
5
C
0.019936
6
O
-0.319281
7
H
0.104765
8
H
0.112015
9
H
0.111883
10
H
0.112775
11
C
0.032167
12
C
-0.211917
13
C
0.460831
14
O
-0.446878
15
O
-0.422159
16
C
0.164021
17
C
-0.490599
18
H
0.127331
19
H
0.123613
20
H
0.123683
21
H
0.127600
22
H
0.128411
23
H
0.129392
24
H
0.154548
25
H
0.142319
26
H
0.129182
27
H
0.126816
28
H
0.131945
29
H
0.134140
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
13.5669
1.0160
2
A
32.8366
2.0446
3
A
59.7819
3.9077
4
A
66.8153
0.7186
5
A
83.7581
0.5498
6
A
102.4271
1.5306
7
A
148.1798
4.4094
8
A
182.5535
2.1232
9
A
212.6300
0.7731
10
A
232.3408
2.9202
11
A
237.9947
0.1244
12
A
260.6930
0.6689
13
A
314.2762
9.0516
14
A
351.5943
0.6976
15
A
371.2106
7.6844
16
A
394.9037
2.1983
17
A
488.7179
7.3432
18
A
519.7505
22.2358
19
A
596.2154
2.9438
20
A
648.3075
3.1235
21
A
651.4309
1.2468
22
A
728.6756
2.6715
23
A
781.4590
1.0212
24
A
793.4301
10.7621
25
A
813.4317
0.8548
26
A
862.2829
47.1191
27
A
876.9820
11.4247
28
A
907.7936
8.5437
29
A
941.5346
6.7201
30
A
950.9972
13.8776
31
A
956.8808
0.1715
32
A
990.4924
0.6440
33
A
1034.0452
30.8109
34
A
1055.8470
33.4545
35
A
1063.9869
100.0451
36
A
1087.9097
61.0232
37
A
1124.6154
33.1333
38
A
1135.2915
13.0195
39
A
1142.9012
68.4210
40
A
1158.8615
160.5621
41
A
1178.1951
2.6927
42
A
1195.7613
333.4325
43
A
1226.9568
9.0578
44
A
1235.6921
62.6394
45
A
1247.8224
27.6722
46
A
1258.5715
15.4930
47
A
1296.3993
0.9044
48
A
1321.0357
190.4919
49
A
1329.5602
28.0632
50
A
1369.8651
8.9497
51
A
1381.0555
2.2479
52
A
1393.7928
1.8102
53
A
1409.5076
25.3520
54
A
1413.3937
24.6973
55
A
1426.9809
3.8834
56
A
1466.9579
8.4303
57
A
1483.2578
9.9588
58
A
1487.3763
7.2262
59
A
1490.4890
0.9149
60
A
1493.6905
10.3897
61
A
1498.6662
3.1192
62
A
1514.2127
3.3164
63
A
1518.1087
6.7686
64
A
1522.1223
0.1287
65
A
1777.6500
226.7965
66
A
2998.5752
48.1731
67
A
3009.7624
63.1235
68
A
3035.3682
17.7159
69
A
3035.9396
5.4765
70
A
3042.9173
11.2571
71
A
3051.0678
13.5485
72
A
3054.6114
12.4535
73
A
3074.7346
1.7911
74
A
3083.5628
1.3949
75
A
3093.0561
35.1585
76
A
3099.5245
26.0711
77
A
3100.1609
23.8395
78
A
3101.6796
19.7462
79
A
3111.1593
36.3772
80
A
3112.6485
16.6259
81
A
3116.2029
27.0006
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE DETERMINED TO MAKE THEM OTHERWISE. -- F. SCOTT FITZGERALD