WebMO Job Summary
514256: C6H12O2 n-butyl acetate (180°), 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
12
O
2
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-386.322862752 Hartree
ZPE
0.175975 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-386.136883 Hartree
Enthalpy
-386.135939 Hartree
Free Energy
-386.183132 Hartree
C
v
33.996 cal/mol-K
Entropy
99.326 cal/mol-K
Dipole Moment
4.4480 Debye
Server
batch (527296)
CPU time
1038.7 sec
Geometry Sequence Energies
Step
Energy
0
-386.310958141
1
-386.320382678
2
-386.322660469
3
-386.322846868
4
-386.322862752
5
-386.322862752
6
-386.322862752
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
6.64278
0.22157929003
b
0.70840
0.02362968050
c
0.65314
0.02178640531
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
36.0712
0.1935
2
A"
66.6471
1.2560
3
A'
103.9953
2.3840
4
A"
114.5893
0.0076
5
A"
157.9828
1.3322
6
A"
168.3224
0.0332
7
A'
251.0905
0.2261
8
A"
251.5585
0.0871
9
A'
323.5576
2.7727
10
A'
415.2267
0.3825
11
A'
513.5579
1.4347
12
A"
574.8234
6.0849
13
A'
597.0288
16.9336
14
A"
753.6247
3.0922
15
A"
824.5273
0.3128
16
A'
826.3071
3.7714
17
A'
921.4360
2.6784
18
A"
965.0891
0.0723
19
A'
1015.7413
40.1421
20
A'
1041.7843
8.0622
21
A"
1069.6460
6.9687
22
A'
1079.3070
15.4889
23
A'
1088.1159
75.4573
24
A'
1151.9383
12.5803
25
A"
1196.6935
1.8336
26
A"
1264.5502
0.4108
27
A'
1272.0530
454.1408
28
A'
1310.3923
6.1005
29
A"
1336.5862
0.1665
30
A"
1342.2713
0.1085
31
A'
1405.3180
1.5251
32
A'
1421.6383
48.9532
33
A'
1441.1306
7.7376
34
A'
1445.7881
6.1294
35
A'
1498.0717
14.0896
36
A"
1515.7530
11.6486
37
A'
1519.2755
0.2788
38
A'
1525.3795
0.5769
39
A"
1529.9784
6.2798
40
A'
1537.2077
4.3367
41
A'
1547.6689
2.2511
42
A'
1854.3686
338.1799
43
A'
3023.3114
2.6042
44
A'
3029.1524
42.2570
45
A'
3045.6264
19.8060
46
A"
3052.1586
11.4757
47
A'
3052.7674
44.2134
48
A'
3063.2832
7.4991
49
A"
3066.8707
9.2172
50
A"
3098.5247
27.7409
51
A"
3113.2312
70.4011
52
A'
3117.2809
37.9905
53
A"
3122.3959
14.2884
54
A'
3183.3829
7.2968
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
NOTHING MAKES A PERSON MORE PRODUCTIVE THAN THE LAST MINUTE.