WebMO Job Summary

161: H2O, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry H2O
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -76.4595268809 Hartree
ZPE 0.021282 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -76.435409 Hartree
Enthalpy -76.434465 Hartree
Free Energy -76.455890 Hartree
Cv 6.011 cal/mol-K
Entropy 45.092 cal/mol-K
Dipole Moment 2.0816 Debye
Server 10.50.25.25 (16794)
CPU time 14.7 sec

Geometry Sequence Energies

Step Energy  
0 -76.4467031893  
1 -76.4594430905  
2 -76.4595261945  
3 -76.4595268809  
4 -76.4595268809  
5 -76.4595268809  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 825.72627 27.54326361339
b 427.98823 14.27615066954
c 281.88325 9.40261312378

Partial Charges

Atom Symbol Charge
1 O -0.545068  
2 H 0.272534  
3 H 0.272534  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A1 1618.8620 79.4972
2 A1 3809.2438 7.6447
3 B2 3913.7353 58.3295
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

HICKORY, DICKORY, DOCK TWO MICE RAN UP THE CLOCK THE CLOCK STRUCK ONE... THE OTHER ESCAPED WITH MINOR INJURIES.