WebMO Job Summary
350729: Trichloroacetate, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
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
Cl
3
O
2
(1-)
Symmetry
CS
Basis
6-31G(d)
RHF Energy
-1604.01565316 Hartree
MP2 Energy
-1605.0312219265 Hartree
ZPE
0.021436 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1605.002713 Hartree
Enthalpy
-1605.001769 Hartree
Free Energy
-1605.043231 Hartree
C
v
22.844 cal/mol-K
Entropy
87.265 cal/mol-K
Dipole Moment
7.3985 Debye
Server
batch (360065)
CPU time
721.5 sec
Geometry Sequence Energies
Step
Energy
0
-1604.01503618
1
-1604.01586614
2
-1604.01574024
3
-1604.01565316
4
-1604.01565316
5
-1604.01565316
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.51247
0.05045056871
b
1.40677
0.04692479622
c
1.26962
0.04234996465
Partial Charges
Atom
Symbol
Charge
1
C
-0.357127
2
C
0.812887
3
O
-0.739864
4
O
-0.725451
5
Cl
0.012911
6
Cl
-0.001678
7
Cl
-0.001678
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
34.6528
0.3526
2
A"
199.9879
8.2620
3
A'
200.9293
2.2156
4
A'
285.4738
0.2859
5
A"
293.7890
1.7488
6
A'
295.1917
0.5756
7
A'
429.5490
0.5556
8
A'
435.7464
1.5604
9
A"
700.2808
174.4574
10
A'
736.3662
159.2133
11
A'
850.7784
287.5889
12
A"
861.2245
107.5771
13
A'
907.9419
31.3823
14
A'
1346.6781
348.1428
15
A'
1830.8602
548.4576
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF. -- AGNES ALLEN'S LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES"