WebMO Job Summary
385110: C2H2O2Cl(-1) chloroacetate, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
2
H
2
ClO
2
(1-)
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-688.243872694 Hartree
ZPE
0.039634 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-688.199106 Hartree
Enthalpy
-688.198162 Hartree
Free Energy
-688.233702 Hartree
C
v
15.948 cal/mol-K
Entropy
74.800 cal/mol-K
Dipole Moment
5.0310 Debye
Server
class (386693)
CPU time
624.5 sec
Geometry Sequence Energies
Step
Energy (au)
0
-688.188169016
1
-688.226992759
2
-688.238653602
3
-688.243544811
4
-688.243818273
5
-688.243858305
6
-688.243872694
7
-688.243872694
8
-688.243872694
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
10.40655
0.34712514349
b
2.29387
0.07651526711
c
1.90203
0.06344489160
Partial Charges
Atom
Symbol
Charge
1
C
-0.160659
2
C
0.285268
3
O
-0.613528
4
O
-0.568602
5
Cl
-0.180923
6
H
0.119222
7
H
0.119222
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
76.4890
6.9972
2
A'
186.3892
0.3079
3
A'
384.7221
0.8414
4
A"
561.2178
4.6655
5
A'
636.2317
96.3832
6
A'
668.9198
86.3533
7
A'
864.4161
27.0164
8
A"
927.4245
4.0959
9
A"
1155.1780
0.0061
10
A'
1233.6231
61.6311
11
A'
1335.3951
261.2617
12
A'
1428.1231
21.1392
13
A'
1694.7118
532.4505
14
A'
3089.8016
22.1531
15
A"
3154.5547
10.2049
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE FIRST MORNING OF CREATION WROTE WHAT THE LAST DAWN OF RECKONING SHALL READ. -- OMAR KHAYYAM