WebMO Job Summary

395351: H2OCl(-1) chloride water dimer Cs, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ
Method B3LYP
Stoichiometry ClH2O(1-)
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -536.788683162 Hartree
ZPE 0.023191 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -536.761638 Hartree
Enthalpy -536.760694 Hartree
Free Energy -536.790304 Hartree
Cv 10.151 cal/mol-K
Entropy 62.319 cal/mol-K
Dipole Moment 2.6859 Debye
Server class (396924)
CPU time 237.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -536.772322952  
1 -536.782590454  
2 -536.783552724  
3 -536.787073260  
4 -536.788221830  
5 -536.788564409  
6 -536.788670265  
7 -536.788682793  
8 -536.788683162  
9 -536.788683162  
10 -536.788683162  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 549.24194 18.32073907610
b 4.47239 0.14918287237
c 4.43627 0.14797803886

Partial Charges

Atom Symbol Charge
1 O -0.637615  
2 H 0.360058  
3 H 0.230048  
4 Cl -0.952490  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A' 196.9895 23.3224
2 A' 351.0074 60.6671
3 A" 752.3125 104.4653
4 A' 1677.4043 129.8905
5 A' 3334.2435 1130.3020
6 A' 3867.7680 19.9677
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH