WebMO Job Summary
508360: C2H4O2 ozonolysis of trans 2-butene zwitterion intermediate, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
2
H
4
O
2
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-228.903365128 Hartree
ZPE
0.059241 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-228.840011 Hartree
Enthalpy
-228.839067 Hartree
Free Energy
-228.870275 Hartree
C
v
12.830 cal/mol-K
Entropy
65.684 cal/mol-K
Dipole Moment
4.8336 Debye
Server
batch (521403)
CPU time
240.6 sec
Geometry Sequence Energies
Step
Energy
0
-228.896357042
1
-228.902140575
2
-228.903251038
3
-228.903359612
4
-228.903365128
5
-228.903365128
6
-228.903365128
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
49.19674
1.64102660648
b
4.39652
0.14665212158
c
4.13992
0.13809286690
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
-176.3761
2.3900
2
A"
252.8040
0.7900
3
A'
326.3586
7.5470
4
A'
560.9827
4.7092
5
A"
842.2072
17.1982
6
A'
918.2480
41.4236
7
A'
1035.9421
63.5346
8
A"
1063.2581
0.0410
9
A'
1159.1688
11.6088
10
A'
1352.7147
21.9438
11
A'
1440.7741
12.0147
12
A'
1499.2480
5.1384
13
A"
1500.1743
8.6272
14
A'
1560.0708
4.4827
15
A'
3047.9889
5.2573
16
A"
3099.0879
4.5192
17
A'
3155.3022
6.4510
18
A'
3189.5316
7.3731
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME