WebMO Job Summary

351618: Chloroacetate, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N MP2/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry C2H2ClO2(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
Cv 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  

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