WebMO Job Summary
527700: 2,4,4-trimethyl-2-pentene C8H16 in H2O (Product A), 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 SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry
C
8
H
16
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-314.478955497 Hartree
ZPE
0.221570 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-314.246744 Hartree
Enthalpy
-314.245800 Hartree
Free Energy
-314.292050 Hartree
C
v
39.748 cal/mol-K
Entropy
97.342 cal/mol-K
Dipole Moment
0.4326 Debye
Server
batch (540753)
CPU time
2148.1 sec
Geometry Sequence Energies
Step
Energy
0
-314.475605160
1
-314.478853524
2
-314.478917983
3
-314.478954065
4
-314.478955497
5
-314.478955497
6
-314.478955497
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.04229
0.10147987112
b
1.24044
0.04137662462
c
1.11242
0.03710633708
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
65.3348
0.0638
2
A"
124.7649
0.7028
3
A"
171.9559
0.0554
4
A'
189.6352
0.0480
5
A"
210.2059
0.0195
6
A"
235.7759
0.2641
7
A'
256.3541
0.1638
8
A"
293.7575
0.0024
9
A'
307.6193
0.0300
10
A'
324.7821
0.0149
11
A"
352.1957
1.6817
12
A'
376.3278
0.3706
13
A"
423.2660
3.4955
14
A'
444.1709
0.5691
15
A"
505.7940
1.5204
16
A'
564.1473
1.5897
17
A'
766.2360
0.6945
18
A'
827.0373
1.1796
19
A"
849.0765
16.1614
20
A'
935.6106
4.0597
21
A"
938.8086
0.0272
22
A'
956.2126
3.3056
23
A"
970.1751
0.0087
24
A'
971.5069
0.0848
25
A"
1026.4867
3.3625
26
A'
1060.0741
6.5804
27
A"
1060.6280
0.8678
28
A'
1112.3414
22.5145
29
A"
1114.6598
1.6754
30
A'
1190.4530
7.1584
31
A"
1237.2110
12.2660
32
A'
1262.0467
14.5498
33
A'
1286.1972
10.9967
34
A'
1407.8522
1.1324
35
A"
1420.7685
5.1225
36
A'
1421.9266
2.0799
37
A'
1434.2836
6.8166
38
A'
1444.0499
1.9190
39
A'
1452.8374
1.6964
40
A"
1494.5390
0.5591
41
A"
1504.0270
6.5831
42
A'
1504.8742
4.9813
43
A"
1509.4352
0.0392
44
A'
1509.9277
0.6935
45
A'
1514.5429
10.5952
46
A"
1517.1307
4.8163
47
A"
1526.9848
10.7651
48
A'
1529.9399
8.8831
49
A'
1537.3617
4.7894
50
A'
1733.3300
10.5178
51
A'
3021.0987
46.7972
52
A'
3030.2875
89.8742
53
A'
3034.7415
45.2480
54
A"
3038.3843
51.9317
55
A'
3045.4430
44.5181
56
A"
3064.0302
22.8764
57
A"
3068.2477
61.3856
58
A"
3099.1488
3.4997
59
A'
3100.6609
26.5793
60
A"
3102.6417
91.6730
61
A'
3108.1901
111.7395
62
A'
3117.2845
13.5234
63
A'
3123.7825
78.4921
64
A"
3127.9219
4.9806
65
A'
3128.3904
112.5861
66
A'
3172.9268
34.6891
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. -- TIMOTHY FERRIS, "GALAXIES"