WebMO Job Summary
514260: C6H12O2 n-butyl acetate (260°), Transition State Optimization & - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FREQ
Stoichiometry
C
6
H
12
O
2
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-386.313954039 Hartree
ZPE
0.175212 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-386.129289 Hartree
Enthalpy
-386.128344 Hartree
Free Energy
-386.174399 Hartree
C
v
32.255 cal/mol-K
Entropy
96.931 cal/mol-K
Dipole Moment
3.2957 Debye
Server
batch (527300)
CPU time
1934.1 sec
Geometry Sequence Energies
Step
Energy
0
-386.313955697
1
-386.313956965
2
-386.313955613
3
-386.313953686
4
-386.313953933
5
-386.313954002
6
-386.313954039
7
-386.313954039
8
-386.313954039
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
6.40225
0.21355607285
b
0.69869
0.02330578977
c
0.66906
0.02231743935
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
-112.0927
5.1027
2
A
35.4702
1.2799
3
A
91.9046
1.1449
4
A
105.5036
0.4105
5
A
115.9468
0.0678
6
A
127.6611
0.5059
7
A
226.2173
0.8511
8
A
250.7853
0.0402
9
A
332.3097
0.9275
10
A
409.8791
0.4227
11
A
447.8244
2.9492
12
A
597.4695
18.6808
13
A
620.4051
3.8459
14
A
754.0942
2.8843
15
A
822.9145
0.3954
16
A
837.1535
13.2803
17
A
922.8752
3.8930
18
A
963.5019
0.7122
19
A
1007.9262
14.2397
20
A
1025.6430
39.8247
21
A
1065.0809
56.2427
22
A
1077.3845
84.3076
23
A
1093.7618
38.5887
24
A
1150.4285
15.5179
25
A
1197.7414
10.1099
26
A
1220.1983
434.0886
27
A
1263.5399
1.1131
28
A
1310.2510
1.1983
29
A
1331.2008
0.3908
30
A
1341.1496
0.1481
31
A
1406.6650
0.1482
32
A
1419.6917
48.9614
33
A
1441.8005
3.4312
34
A
1449.4476
11.1040
35
A
1494.9504
9.8625
36
A
1508.1059
7.7455
37
A
1519.6490
0.3505
38
A
1526.8435
0.4848
39
A
1530.0280
6.3781
40
A
1539.6007
3.6070
41
A
1553.3405
3.0785
42
A
1857.8867
272.4148
43
A
3005.8706
28.2706
44
A
3026.6110
27.2597
45
A
3044.0332
13.8337
46
A
3047.6854
35.7654
47
A
3052.6807
25.7134
48
A
3054.1279
20.5713
49
A
3063.6889
3.2054
50
A
3094.0688
30.7866
51
A
3112.0362
69.9613
52
A
3116.4351
38.9039
53
A
3122.7379
8.6221
54
A
3174.9190
11.6399
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT IS NOT EASY TO DESCRIBE THE SEA WITH THE MOUTH -- KOKYU