WebMO Job Summary
509248: C4H8O3 trans-2-butene molozonide opening TS, Transition State Optimization & - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FRE
Stoichiometry
C
4
H
8
O
3
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-382.704711456 Hartree
ZPE
0.119522 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-382.577668 Hartree
Enthalpy
-382.576724 Hartree
Free Energy
-382.616503 Hartree
C
v
26.838 cal/mol-K
Entropy
83.723 cal/mol-K
Dipole Moment
4.3220 Debye
Server
batch (522291)
CPU time
3909.4 sec
Geometry Sequence Energies
Step
Energy
0
-382.704785630
1
-382.705103417
2
-382.704669430
3
-382.703987282
4
-382.704566417
5
-382.704595201
6
-382.703912662
7
-382.703828389
8
-382.704791565
9
-382.702822045
10
-382.699213767
11
-382.701766001
12
-382.703643658
13
-382.704608915
14
-382.704694269
15
-382.704706993
16
-382.704102394
17
-382.704604205
18
-382.704706989
19
-382.704710161
20
-382.704711170
21
-382.704711456
22
-382.704711456
23
-382.704711456
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.67904
0.12271956488
b
2.31696
0.07728546660
c
2.08047
0.06939700931
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
-438.2862
28.7999
2
A
123.9567
0.9969
3
A
177.3343
0.9871
4
A
183.2688
0.6505
5
A
237.7434
2.3025
6
A
280.1948
2.9987
7
A
293.7162
1.6258
8
A
369.7674
2.5447
9
A
483.5756
8.0746
10
A
534.5364
7.0047
11
A
586.8348
17.6647
12
A
699.8593
5.9899
13
A
877.7954
6.7182
14
A
926.2491
17.8199
15
A
941.3086
14.4477
16
A
976.5532
16.5301
17
A
1040.9515
20.9321
18
A
1086.4933
20.8632
19
A
1120.8296
24.9419
20
A
1152.2687
2.5273
21
A
1188.4702
7.2970
22
A
1241.9499
12.1088
23
A
1331.8990
10.2092
24
A
1412.4483
3.1978
25
A
1422.3670
6.3028
26
A
1449.1345
17.5027
27
A
1476.8753
60.1555
28
A
1500.1836
5.1587
29
A
1511.1130
3.2731
30
A
1525.0034
6.3572
31
A
1529.3249
13.9024
32
A
2924.1437
51.5544
33
A
3052.7212
15.5549
34
A
3060.1882
8.7279
35
A
3116.8703
18.2140
36
A
3132.4227
9.0567
37
A
3148.2639
9.9953
38
A
3161.3144
10.2665
39
A
3186.3524
1.5310
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
MATERIAL COPIED FROM ONE SCHOLARLY BOOK WITHOUT CREDIT COMPRISES PLAGIARISM. MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980