WebMO Job Summary
513427: C6H14O2 pinacol starting material, 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
6
H
14
O
2
Symmetry
C2H
Basis
6-31G(d)
RB3LYP Energy
-387.50615077 Hartree
ZPE
0.196989 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-387.298659 Hartree
Enthalpy
-387.297715 Hartree
Free Energy
-387.342401 Hartree
C
v
40.019 cal/mol-K
Entropy
94.049 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (526467)
CPU time
944.8 sec
Geometry Sequence Energies
Step
Energy
0
-387.483142861
1
-387.504166384
2
-387.505635053
3
-387.506043202
4
-387.506146078
5
-387.506150770
6
-387.506150770
7
-387.506150770
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.40780
0.08031556284
b
1.74965
0.05836204192
c
1.72023
0.05738069635
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
AU
69.6891
4.4459
2
BG
194.0359
0.0000
3
AU
220.5221
0.5056
4
BU
228.7025
2.6323
5
BG
247.3777
0.0000
6
AG
251.2263
0.0000
7
AU
258.9500
202.3184
8
BU
281.8904
8.3674
9
AU
310.5164
0.3280
10
BG
336.4291
0.0000
11
AG
350.4210
0.0000
12
BU
378.2465
0.4270
13
AG
401.6926
0.0000
14
AU
443.7143
21.7366
15
AG
505.6798
0.0000
16
BG
516.8228
0.0000
17
BU
517.1673
11.6932
18
AG
671.5533
0.0000
19
BU
831.1326
17.8295
20
AG
906.2527
0.0000
21
BG
934.3939
0.0000
22
AU
936.3296
0.5861
23
BU
969.3646
36.8407
24
AG
987.1263
0.0000
25
AU
1015.1160
0.2698
26
BG
1033.8407
0.0000
27
BU
1114.6901
186.9088
28
AG
1170.7275
0.0000
29
AU
1177.9156
41.0305
30
BU
1213.0794
56.8007
31
AG
1243.9298
0.0000
32
BG
1259.5888
0.0000
33
BU
1343.7778
80.2264
34
AG
1414.8477
0.0000
35
BG
1419.4419
0.0000
36
AU
1421.1846
17.5404
37
BU
1435.7343
29.8363
38
AG
1441.8623
0.0000
39
BG
1506.6063
0.0000
40
AU
1512.3806
1.6587
41
BG
1522.9019
0.0000
42
BU
1528.2039
4.7795
43
AU
1529.5526
0.4991
44
AG
1533.3490
0.0000
45
BU
1540.5543
20.2585
46
AG
1558.4564
0.0000
47
BG
3044.4083
0.0000
48
AU
3045.8710
18.6344
49
BU
3051.2772
88.5308
50
AG
3054.8569
0.0000
51
BG
3113.5266
0.0000
52
BU
3119.9574
72.5476
53
AU
3120.5199
30.1045
54
AG
3125.0980
0.0000
55
BG
3150.4635
0.0000
56
BU
3154.1144
42.7881
57
AU
3156.3350
25.4088
58
AG
3158.0030
0.0000
59
AG
3742.6490
0.0000
60
BU
3744.2572
18.1821
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
A CHEMICAL PHYSICIST MAKES PRECISE MEASUREMENTS ON IMPURE COMPOUNDS. A THEORETICAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON PURE COMPOUNDS. AN EXPERIMENTAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON IMPURE COMPOUNDS.