WebMO Job Summary

556888: CO2 carbon dioxide in water, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry CO2
Symmetry D*H
Basis 6-31G(d)
RB3LYP Energy -188.583347507 Hartree
ZPE 0.011509 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -188.569186 Hartree
Enthalpy -188.568242 Hartree
Free Energy -188.592560 Hartree
Cv 7.005 cal/mol-K
Entropy 51.181 cal/mol-K
Dipole Moment 0.0000 Debye
Server batch (569951)
CPU time 205.1 sec

Geometry Sequence Energies

Step Energy  
0 -188.547339844  
1 -188.583327583  
2 -188.583347507  
3 -188.583347507  
4 -188.583347507  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 11.5617126 0.38565722024
c 11.5617126 0.38565722024

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 PIU 634.6251 39.5838
2 PIU 634.6251 39.5838
3 SGG 1373.3719 0.0000
4 SGU 2409.0732 811.3547
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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