WebMO Job Summary
385129: C2H2O2Cl(-1) chloroacetate (water, 100), Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) temperature=373
Method
B3LYP
Stoichiometry
C
2
H
2
ClO
2
(1-)
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-688.339505177 Hartree
ZPE
0.039957 Hartree
Conditions
373.000K, 1.00000 atm
Internal Energy
-688.292471 Hartree
Enthalpy
-688.291290 Hartree
Free Energy
-688.338117 Hartree
C
v
18.166 cal/mol-K
Entropy
78.779 cal/mol-K
Dipole Moment
6.7816 Debye
Server
class (386712)
CPU time
709.2 sec
Geometry Sequence Energies
Step
Energy (au)
0
-688.338669156
1
-688.339402257
2
-688.339495803
3
-688.339503962
4
-688.339505177
5
-688.339505177
6
-688.339505177
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
10.56121
0.35228404578
b
2.34535
0.07823245507
c
1.94250
0.06479482549
Partial Charges
Atom
Symbol
Charge
1
C
-0.146938
2
C
0.360136
3
O
-0.702606
4
O
-0.672587
5
Cl
-0.159686
6
H
0.160840
7
H
0.160840
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
68.6322
12.7721
2
A'
212.5639
0.6303
3
A'
399.2089
0.7583
4
A"
570.2829
8.7937
5
A'
648.6931
87.3955
6
A'
701.8413
165.5948
7
A'
895.5247
17.9362
8
A"
939.9356
9.6736
9
A"
1178.8407
0.0445
10
A'
1257.9383
121.2017
11
A'
1364.5678
344.3308
12
A'
1430.9560
39.5573
13
A'
1610.8204
994.9650
14
A'
3098.9958
17.5791
15
A"
3160.3815
2.8875
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
Time has a wonderful way of weeding out the trivial. -- Richard Ben Sapir