WebMO Job Summary
672926: C3H5O(-1) UW-Bootcamp acetone enolate, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry
C
3
H
5
O(1-)
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-192.624607946 Hartree
ZPE
0.069810 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-192.550107 Hartree
Enthalpy
-192.549162 Hartree
Free Energy
-192.581474 Hartree
C
v
16.040 cal/mol-K
Entropy
68.005 cal/mol-K
Dipole Moment
3.2657 Debye
Server
batch (686263)
CPU time
509.9 sec
Geometry Sequence Energies
Step
Energy
0
-192.624607946
1
-192.624607946
2
-192.624607946
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
10.46294
0.34900611142
b
9.40116
0.31358894292
c
5.10859
0.17040422011
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
174.1679
0.1256
2
A'
423.5372
3.7879
3
A'
512.1187
9.6022
4
A"
516.8326
151.2293
5
A"
529.1386
1.7066
6
A"
699.9264
8.2993
7
A'
798.9092
12.1804
8
A'
970.4058
7.7332
9
A"
1030.3831
0.8328
10
A'
1046.3018
35.7149
11
A'
1287.5955
89.5110
12
A'
1346.5973
26.9734
13
A'
1447.5683
115.7969
14
A"
1462.5777
2.9889
15
A'
1473.7347
16.8427
16
A'
1573.1450
577.7588
17
A'
2983.3089
84.0324
18
A"
3035.8554
43.1550
19
A'
3046.6167
78.3503
20
A'
3103.1307
24.5509
21
A'
3181.3854
67.8391
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934