WebMO Job Summary
350802: 2,4-pentanedione conj. base, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N MP2/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry
C
5
H
7
O
2
(1-)
Symmetry
C1
Basis
6-31G(d)
RHF Energy
-343.235027273 Hartree
MP2 Energy
-344.23398190433 Hartree
ZPE
0.112046 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-344.114090 Hartree
Enthalpy
-344.113146 Hartree
Free Energy
-344.154407 Hartree
C
v
26.641 cal/mol-K
Entropy
86.842 cal/mol-K
Dipole Moment
3.4045 Debye
Server
batch (360140)
CPU time
1062.5 sec
Geometry Sequence Energies
Step
Energy
0
-343.230143346
1
-343.234193900
2
-343.234204444
3
-343.234262651
4
-343.234658470
5
-343.235048377
6
-343.235023543
7
-343.235027212
8
-343.235023781
9
-343.235021442
10
-343.235027324
11
-343.235027273
12
-343.235027273
13
-343.235027273
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.37484
0.17928536414
b
1.71290
0.05713619387
c
1.31995
0.04402879275
Partial Charges
Atom
Symbol
Charge
1
C
-0.531798
2
C
0.553199
3
C
-0.557068
4
C
0.535868
5
C
-0.555144
6
H
0.169683
7
H
0.169656
8
H
0.165818
9
O
-0.797600
10
H
0.134296
11
O
-0.785245
12
H
0.149895
13
H
0.174224
14
H
0.174217
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
84.6010
5.7667
2
A
92.7412
6.5150
3
A
150.7177
3.2306
4
A
162.0573
0.5492
5
A
214.6945
24.1321
6
A
364.4813
0.4130
7
A
405.4644
0.3912
8
A
542.7636
32.1349
9
A
572.1906
1.8563
10
A
624.8095
28.3075
11
A
630.3269
18.1020
12
A
745.3319
37.4606
13
A
849.2177
2.0418
14
A
987.0565
68.7283
15
A
1025.6855
89.5280
16
A
1043.6261
99.4901
17
A
1053.6734
16.9767
18
A
1069.2490
0.0169
19
A
1229.1083
50.3921
20
A
1350.9611
193.9756
21
A
1429.2418
4.6735
22
A
1433.7075
37.4641
23
A
1497.9775
14.4237
24
A
1519.7936
300.5382
25
A
1523.0593
3.0845
26
A
1530.3779
6.5879
27
A
1537.7347
98.2938
28
A
1631.8755
1877.3153
29
A
1678.5633
142.3074
30
A
3094.6625
32.7337
31
A
3107.6402
21.1063
32
A
3176.0644
32.7294
33
A
3194.5021
26.9048
34
A
3201.2122
17.5130
35
A
3209.2011
34.6493
36
A
3218.0917
47.9942
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS')