WebMO Job Summary
509064: C4H8O3 trans ozonide of trans 2-butene, 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
-382.749931771 Hartree
ZPE
0.118524 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-382.623071 Hartree
Enthalpy
-382.622127 Hartree
Free Energy
-382.664427 Hartree
C
v
28.324 cal/mol-K
Entropy
89.029 cal/mol-K
Dipole Moment
2.7543 Debye
Server
batch (522107)
CPU time
750.2 sec
Geometry Sequence Energies
Step
Energy
0
-382.749931771
1
-382.749931771
2
-382.749931771
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.71175
0.15716706255
b
1.75793
0.05863823299
c
1.42094
0.04739745654
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
-116.2509
2.6714
2
A
50.7253
9.9268
3
A
136.5818
9.3450
4
A
142.0013
14.8617
5
A
170.1044
1.1653
6
A
225.4657
0.6200
7
A
321.2239
3.8720
8
A
327.8480
28.9920
9
A
378.0117
5.8500
10
A
413.5280
30.6412
11
A
511.2159
13.9731
12
A
573.2440
9.6077
13
A
840.2507
1.8328
14
A
855.8700
4.0762
15
A
916.9373
2.6494
16
A
930.0348
6.7628
17
A
998.5544
46.8354
18
A
1057.8494
2.9180
19
A
1107.1451
39.0578
20
A
1138.6436
16.9782
21
A
1175.3579
7.7838
22
A
1352.4274
18.9731
23
A
1406.8664
8.4932
24
A
1427.7129
12.1827
25
A
1432.0866
31.9214
26
A
1479.8109
23.5005
27
A
1494.1161
7.7125
28
A
1496.7127
19.5367
29
A
1500.9629
4.5264
30
A
1583.5864
5.5137
31
A
1681.6486
157.7997
32
A
2996.6008
86.1226
33
A
3040.8320
12.3532
34
A
3056.1297
3.1682
35
A
3115.6862
2.8050
36
A
3117.1707
13.6276
37
A
3158.8799
16.7850
38
A
3165.7892
2.7509
39
A
3248.3185
2.8503
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE LENGTH OF A MEETING IS PROPORTIONAL TO THE SQUARE OF THE PARTICIPANTS.