WebMO Job Summary

391241: HO(-1) hydroxide, 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 HO(1-)
Symmetry C*V
Basis 6-311+G(2d,p)
RB3LYP Energy -75.8280396476 Hartree
ZPE 0.008552 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -75.817127 Hartree
Enthalpy -75.816183 Hartree
Free Energy -75.835744 Hartree
Cv 4.968 cal/mol-K
Entropy 41.170 cal/mol-K
Dipole Moment 1.7114 Debye
Server class (392819)
CPU time 83.4 sec

Geometry Sequence Energies

Step Energy (au)  
0 -75.8228899726  
1 -75.8280079673  
2 -75.8280396476  
3 -75.8280396476  
4 -75.8280396476  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 570.3022166 19.02323428697
c 570.3022166 19.02323428697

Partial Charges

Atom Symbol Charge
1 O -1.136182  
2 H 0.136182  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 SG 3753.8558 89.1250
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ABALONE: AN EXPRESSION OF DISBELIEF.