WebMO Job Summary
236699: C6H14 2,2-dimethylbutane, 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
Method
B3LYP
Stoichiometry
C
6
H
14
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-237.157390513 Hartree
ZPE
0.187011 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-236.962109 Hartree
Enthalpy
-236.961164 Hartree
Free Energy
-237.001659 Hartree
C
v
30.961 cal/mol-K
Entropy
85.228 cal/mol-K
Dipole Moment
0.0585 Debye
Server
class (237624)
CPU time
1350.7 sec
Geometry Sequence Energies
Step
Energy (au)
0
-237.153550834
1
-237.157351596
2
-237.157385596
3
-237.157390223
4
-237.157390513
5
-237.157390513
6
-237.157390513
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.27879
0.14272507149
b
2.47883
0.08268486861
c
2.47000
0.08239033151
Partial Charges
Atom
Symbol
Charge
1
C
-0.506979
2
C
0.453844
3
C
-0.133148
4
C
-0.478446
5
H
0.117077
6
H
0.113668
7
H
0.113668
8
H
0.094629
9
H
0.094629
10
C
-0.451149
11
H
0.113506
12
H
0.114437
13
H
0.114323
14
C
-0.451149
15
H
0.113506
16
H
0.114323
17
H
0.114437
18
H
0.115775
19
H
0.116523
20
H
0.116523
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
89.0403
0.0018
2
A"
206.2404
0.0072
3
A"
244.9422
0.0017
4
A'
254.4922
0.0252
5
A'
266.5622
0.0345
6
A"
279.3460
0.0001
7
A"
333.8673
0.0058
8
A'
354.9129
0.0113
9
A'
406.9407
0.0586
10
A"
418.1537
0.0429
11
A'
484.4370
0.2374
12
A'
705.3822
0.2150
13
A"
786.2792
2.0059
14
A'
866.6003
0.1488
15
A'
929.7599
0.6126
16
A"
929.8473
0.0146
17
A"
961.6332
0.0142
18
A"
1000.7967
0.5960
19
A'
1012.6525
2.1800
20
A'
1021.0080
2.2112
21
A'
1094.3099
1.7941
22
A"
1104.3542
0.1761
23
A'
1234.5439
6.9774
24
A"
1244.9773
2.0895
25
A'
1269.4304
3.2591
26
A"
1335.6995
0.7423
27
A'
1371.5211
0.0009
28
A'
1399.3764
6.6012
29
A"
1400.2802
8.9517
30
A'
1413.8314
7.3492
31
A'
1431.5065
4.3388
32
A'
1481.6281
0.0528
33
A"
1482.3716
0.1414
34
A"
1487.6933
0.2629
35
A'
1491.0865
0.0971
36
A"
1503.0317
13.0495
37
A'
1508.4986
6.0425
38
A'
1511.2193
7.6691
39
A"
1513.0102
0.0513
40
A'
1519.9902
15.4094
41
A'
2999.1491
30.0419
42
A'
3011.2493
36.2737
43
A"
3014.1759
41.4810
44
A'
3021.8446
18.1711
45
A"
3026.7715
17.5340
46
A'
3029.3097
19.1769
47
A"
3070.2949
0.0881
48
A'
3070.8177
1.3109
49
A"
3073.9860
30.5921
50
A'
3077.5424
41.2142
51
A'
3080.3578
87.1279
52
A"
3080.5995
38.1834
53
A'
3088.3065
62.4483
54
A"
3092.7646
32.6910
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
DON'T WORRY CHARLIE BROWN...WE LEARN MORE FROM LOSING THAN WE DO FROM WINNING. THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS'