WebMO Job Summary
508955: C4H8O3 trans-2butene molozonide TS, Transition State Optimization & - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
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
-382.640261968 Hartree
ZPE
0.117730 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-382.514019 Hartree
Enthalpy
-382.513075 Hartree
Free Energy
-382.555888 Hartree
C
v
28.292 cal/mol-K
Entropy
90.108 cal/mol-K
Dipole Moment
2.4427 Debye
Server
batch (521998)
CPU time
819.5 sec
Geometry Sequence Energies
Step
Energy
0
-382.640261968
1
-382.640261968
2
-382.640261968
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.74298
0.09149596418
b
2.51586
0.08392005645
c
1.64161
0.05475821543
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
-153.6707
28.4108
2
A
75.6648
0.8123
3
A
85.8977
0.2198
4
A
135.2098
0.2995
5
A
152.5540
1.7561
6
A
182.2895
3.9003
7
A
255.2705
14.8751
8
A
294.8480
0.5976
9
A
366.2967
1.1735
10
A
464.3770
9.1640
11
A
504.8424
0.1418
12
A
734.5300
4.0014
13
A
790.8495
0.4483
14
A
880.5961
1.1672
15
A
967.0843
127.6190
16
A
1001.3008
13.8787
17
A
1049.9891
7.9756
18
A
1061.6475
6.4256
19
A
1100.4320
1.5725
20
A
1129.4587
67.8102
21
A
1137.8902
117.0840
22
A
1187.7309
0.0449
23
A
1314.1575
4.3189
24
A
1342.0412
4.0538
25
A
1435.5675
5.9470
26
A
1437.1243
4.1616
27
A
1502.3048
0.6849
28
A
1507.2533
5.6561
29
A
1513.7730
24.9118
30
A
1522.0418
15.1739
31
A
1637.7473
83.2376
32
A
3036.7592
18.5800
33
A
3039.1423
19.4114
34
A
3099.9237
7.8421
35
A
3103.2702
8.4049
36
A
3131.9676
12.1942
37
A
3135.8463
8.6285
38
A
3172.5626
9.7285
39
A
3187.2533
18.0973
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
WERE I TO AWAIT PERFECTION, MY BOOK WOULD NEVER BE FINISHED. -- HISTORY OF CHINESE WRITING TAI T'UNG, 13TH CENTURY