WebMO Job Summary
379179: C2H4O2 dichloroacetic acid C1, Optimize + Vib Freq 12 proc + 10 - Gaussian
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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
2
H
2
Cl
2
O
2
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-1148.25035994 Hartree
ZPE
0.044127 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1148.199977 Hartree
Enthalpy
-1148.199033 Hartree
Free Energy
-1148.238315 Hartree
C
v
20.177 cal/mol-K
Entropy
82.677 cal/mol-K
Dipole Moment
2.6742 Debye
Server
batch (390363)
CPU time
494.5 sec
Geometry Sequence Energies
Step
Energy
0
-1148.24579341
1
-1148.24831159
2
-1148.24881370
3
-1148.24897355
4
-1148.24974337
5
-1148.25017806
6
-1148.25034828
7
-1148.25035236
8
-1148.25035937
9
-1148.25035984
10
-1148.25035994
11
-1148.25035994
12
-1148.25035994
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.55867
0.08534804435
b
2.04153
0.06809811073
c
1.33553
0.04454848561
Partial Charges
Atom
Symbol
Charge
1
C
-0.386676
2
C
0.601625
3
O
-0.403811
4
O
-0.546776
5
H
0.426144
6
H
0.258706
7
Cl
0.034948
8
Cl
0.015840
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
36.8088
0.9749
2
A
183.9227
0.8533
3
A
232.1994
0.0930
4
A
274.9117
0.1737
5
A
401.9068
2.1169
6
A
573.2016
11.2310
7
A
628.4524
73.9868
8
A
689.8803
183.8890
9
A
781.1892
74.0254
10
A
808.7169
45.7298
11
A
916.1492
5.2654
12
A
1154.1027
254.8036
13
A
1262.8681
28.8629
14
A
1282.2339
5.9151
15
A
1395.6233
48.0086
16
A
1879.6769
240.8234
17
A
3180.9022
1.3939
18
A
3686.9675
72.3637
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
Ideas are like rabbits. You get a couple and learn how to handle them, and pretty soon you have a dozen. -- John Steinbeck