WebMO Job Summary
514259: C6H12O2 n-butyl acetate (100°), 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
-386.313954014 Hartree
ZPE
0.175212 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-386.129288 Hartree
Enthalpy
-386.128344 Hartree
Free Energy
-386.174399 Hartree
C
v
32.255 cal/mol-K
Entropy
96.932 cal/mol-K
Dipole Moment
3.2954 Debye
Server
batch (527299)
CPU time
1685.9 sec
Geometry Sequence Energies
Step
Energy
0
-386.313955748
1
-386.313957116
2
-386.313955443
3
-386.313953952
4
-386.313954014
5
-386.313954014
6
-386.313954014
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
6.40277
0.21357341818
b
0.69868
0.02330545620
c
0.66905
0.02231710579
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
-112.3129
5.1047
2
A
35.4548
1.2793
3
A
91.9086
1.1517
4
A
105.4657
0.4056
5
A
115.9385
0.0676
6
A
127.6740
0.5022
7
A
226.1737
0.8527
8
A
250.7891
0.0404
9
A
332.2953
0.9269
10
A
409.8804
0.4225
11
A
447.8370
2.9562
12
A
597.4592
18.6658
13
A
620.4359
3.8666
14
A
754.0938
2.8849
15
A
822.9222
0.3941
16
A
837.2300
13.2407
17
A
922.8771
3.8829
18
A
963.5124
0.7038
19
A
1007.9579
14.2331
20
A
1025.6917
39.5094
21
A
1065.1329
55.6781
22
A
1077.4180
84.5819
23
A
1093.7985
38.8706
24
A
1150.4289
15.4814
25
A
1197.7668
9.7835
26
A
1220.3964
435.0165
27
A
1263.5434
1.0980
28
A
1310.2527
1.1894
29
A
1331.2106
0.3905
30
A
1341.1485
0.1483
31
A
1406.6671
0.1471
32
A
1419.7026
49.0381
33
A
1441.8003
3.4186
34
A
1449.4633
11.0843
35
A
1494.9515
9.8705
36
A
1508.1054
7.7455
37
A
1519.6480
0.3506
38
A
1526.8420
0.4846
39
A
1530.0275
6.3783
40
A
1539.5991
3.6119
41
A
1553.3383
3.0839
42
A
1857.7293
272.4010
43
A
3005.8104
28.3215
44
A
3026.6156
27.2486
45
A
3044.0343
13.8338
46
A
3047.6815
35.6562
47
A
3052.6764
25.7744
48
A
3054.1421
20.6176
49
A
3063.6561
3.2140
50
A
3094.0891
30.7185
51
A
3112.0383
69.9817
52
A
3116.4348
38.9045
53
A
3122.6958
8.6164
54
A
3174.8771
11.6370
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
REVOLUTIONS HAVE NEVER LIGHTENED THE BURDEN OF TYRANNY: THEY HAVE MERELY SHIFTED IT TO OTHER SHOULDERS. -- G. B. SHAW (1903)