WebMO Job Summary
508978: C4H8O3 trans ozonide of trans 2-butene C2, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
4
H
8
O
3
Symmetry
C2
Basis
6-31G(d)
RB3LYP Energy
-382.817508777 Hartree
ZPE
0.124218 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-382.686215 Hartree
Enthalpy
-382.685271 Hartree
Free Energy
-382.723668 Hartree
C
v
25.606 cal/mol-K
Entropy
80.814 cal/mol-K
Dipole Moment
1.3825 Debye
Server
batch (522021)
CPU time
461.9 sec
Geometry Sequence Energies
Step
Energy
0
-382.817508777
1
-382.817508777
2
-382.817508777
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.99195
0.19986993802
b
2.09091
0.06974525023
c
1.68447
0.05618787114
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
B
83.2050
3.1856
2
A
212.4620
0.8676
3
B
225.2093
0.0279
4
A
244.0851
0.5989
5
A
274.2034
2.9286
6
B
382.0449
0.0047
7
A
479.6332
4.3241
8
B
523.2772
12.6561
9
B
691.6354
3.8482
10
A
710.2918
1.7014
11
A
845.6676
2.6976
12
B
879.2229
1.3455
13
A
892.0243
19.7305
14
B
913.5069
35.2536
15
A
928.6351
8.5817
16
B
1109.8432
0.0282
17
A
1127.2234
0.5785
18
B
1144.0065
197.3514
19
A
1160.2729
5.4800
20
B
1167.0888
34.2669
21
A
1179.9949
51.4329
22
B
1358.1512
4.5005
23
A
1396.6017
28.0737
24
B
1405.4099
43.1081
25
A
1424.4195
2.9058
26
B
1441.2776
65.8962
27
A
1454.2198
2.3501
28
B
1513.7154
2.9037
29
B
1515.4047
5.9360
30
A
1515.9678
0.2127
31
A
1517.7240
2.5318
32
A
3027.7708
0.0921
33
B
3029.3497
137.6388
34
B
3071.6133
15.8672
35
A
3071.8398
0.4846
36
B
3146.1615
4.2550
37
A
3146.2796
19.1763
38
A
3157.8152
0.3388
39
B
3158.0562
33.1528
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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