WebMO Job Summary
351618: Chloroacetate, 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
2
H
2
ClO
2
(1-)
Symmetry
CS
Basis
6-31G(d)
RHF Energy
-686.237514408 Hartree
MP2 Energy
-686.97969165061 Hartree
ZPE
0.041551 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-686.933188 Hartree
Enthalpy
-686.932243 Hartree
Free Energy
-686.967470 Hartree
C
v
15.240 cal/mol-K
Entropy
74.141 cal/mol-K
Dipole Moment
6.7228 Debye
Server
batch (360982)
CPU time
201.2 sec
Geometry Sequence Energies
Step
Energy
0
-686.237479724
1
-686.237475570
2
-686.237497326
3
-686.237506878
4
-686.237514408
5
-686.237514408
6
-686.237514408
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
10.41447
0.34738932625
b
2.39298
0.07982122085
c
1.96979
0.06570512191
Partial Charges
Atom
Symbol
Charge
1
C
-0.468958
2
C
0.753813
3
O
-0.769355
4
O
-0.795569
5
H
0.227955
6
H
0.227955
7
Cl
-0.175840
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
69.6298
11.6569
2
A'
227.0758
1.1123
3
A'
420.9484
1.7534
4
A"
571.4311
6.2604
5
A'
668.4837
60.9091
6
A'
777.3429
132.6828
7
A'
919.3221
18.8367
8
A"
982.6937
8.9590
9
A"
1216.3715
0.0078
10
A'
1313.3570
94.4581
11
A'
1406.9356
296.0162
12
A'
1503.4838
25.9079
13
A'
1766.6566
603.2972
14
A'
3162.3768
25.0232
15
A"
3232.6554
9.2167
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
...THOSE SCIENCES ARE VAIN AND FULL OF ERRORS WHICH ARE NOT BORN FROM EXPERIMENT, THE MOTHER OF CERTAINTY... -- LEONARDO DA VINCI, 1452-1519