WebMO Job Summary
556887: C3H6O acetone enol in water, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry
C
3
H
6
O
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-193.131193693 Hartree
ZPE
0.084544 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-193.041650 Hartree
Enthalpy
-193.040706 Hartree
Free Energy
-193.073592 Hartree
C
v
17.162 cal/mol-K
Entropy
69.214 cal/mol-K
Dipole Moment
2.8025 Debye
Server
batch (569950)
CPU time
1226.5 sec
Geometry Sequence Energies
Step
Energy
0
-193.121609655
1
-193.124178199
2
-193.124532852
3
-193.125461183
4
-193.126396644
5
-193.128538767
6
-193.130757626
7
-193.131113648
8
-193.131179034
9
-193.131193335
10
-193.131193693
11
-193.131193693
12
-193.131193693
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
9.97141
0.33261043545
b
9.05170
0.30193221205
c
4.88933
0.16309049376
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
208.5505
0.6862
2
A
257.9398
140.6080
3
A
408.5216
1.6598
4
A
473.5821
4.4912
5
A
506.3563
4.7002
6
A
740.4304
18.6866
7
A
815.4740
81.0834
8
A
857.3943
27.4282
9
A
983.7872
63.6363
10
A
1039.3680
2.9508
11
A
1086.1453
2.3056
12
A
1252.7813
53.4328
13
A
1333.7664
314.6026
14
A
1435.8067
5.5113
15
A
1457.7035
19.2434
16
A
1498.8405
11.0455
17
A
1511.3701
6.0063
18
A
1754.4269
143.1626
19
A
3037.7421
32.3911
20
A
3086.1847
26.3082
21
A
3152.0709
19.1641
22
A
3184.3951
2.3845
23
A
3272.2674
13.5759
24
A
3755.5564
94.4728
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
I CLAIM NOT TO HAVE CONTROLLED EVENTS, BUT CONFESS PLAINLY THAT EVENTS HAVE CONTROLLED ME. A. LINCOLN