WebMO Job Summary

237241: HO(-1) (H2O), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water)
Method B3LYP
Stoichiometry HO(1-)
Symmetry C*V
Basis 6-311+G(2d,p)
RB3LYP Energy -75.9596191229 Hartree
ZPE 0.008670 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -75.948589 Hartree
Enthalpy -75.947645 Hartree
Free Energy -75.967201 Hartree
Cv 4.968 cal/mol-K
Entropy 41.160 cal/mol-K
Dipole Moment 2.1012 Debye
Server class (238146)
CPU time 12.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -75.9540436665  
1 -75.9596022650  
2 -75.9596191229  
3 -75.9596191229  
4 -75.9596191229  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 572.9440585 19.11135664727
c 572.9440585 19.11135664727

Partial Charges

Atom Symbol Charge
1 O -1.218948  
2 H 0.218948  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 SG 3805.6344 12.2862
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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