WebMO Job Summary
324317: Acrolein, 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
3
H
4
O
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-191.911973191 Hartree
ZPE
0.061660 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-191.845961 Hartree
Enthalpy
-191.845016 Hartree
Free Energy
-191.876591 Hartree
C
v
13.700 cal/mol-K
Entropy
66.453 cal/mol-K
Dipole Moment
3.1614 Debye
Server
batch (332071)
CPU time
44.3 sec
Geometry Sequence Energies
Step
Energy
0
-191.908913503
1
-191.911820837
2
-191.911962534
3
-191.911973191
4
-191.911973191
5
-191.911973191
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
47.99734
1.60101892890
b
4.62884
0.15440148264
c
4.22170
0.14082075407
Partial Charges
Atom
Symbol
Charge
1
C
0.230484
2
O
-0.402419
3
C
-0.098797
4
C
-0.322219
5
H
0.163132
6
H
0.168878
7
H
0.158739
8
H
0.102203
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
174.5425
3.9719
2
A'
321.8833
9.3751
3
A'
572.8920
5.8770
4
A"
611.1363
7.2827
5
A'
930.2462
21.4762
6
A"
992.3640
36.2153
7
A"
1023.8006
8.0800
8
A"
1044.3975
7.9622
9
A'
1181.8024
36.5577
10
A'
1309.4886
2.3254
11
A'
1411.1225
6.0216
12
A'
1475.8777
9.6696
13
A'
1701.6959
2.3527
14
A'
1804.2836
211.3088
15
A'
2899.4408
106.3355
16
A'
3162.4575
6.2992
17
A'
3197.1756
2.7680
18
A'
3250.9457
7.8453
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
There was a great rattling of the words for the fewness of ideas. -- Charles Baxter in Gryphon