WebMO Job Summary

199100: CO2 (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) Geom=Connectivity
Method B3LYP
Stoichiometry CO2
Symmetry D*H
Basis 6-311+G(2d,p)
RB3LYP Energy -188.65306792 Hartree
ZPE 0.011532 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -188.638914 Hartree
Enthalpy -188.637970 Hartree
Free Energy -188.662229 Hartree
Cv 6.875 cal/mol-K
Entropy 51.058 cal/mol-K
Dipole Moment 0.0000 Debye
Server class (200168)
CPU time 20.4 sec

Geometry Sequence Energies

Step Energy (au)  
0 -188.653067920  
1 -188.653067920  
2 -188.653067920  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 11.7354130 0.39145124191
c 11.7354130 0.39145124191

Partial Charges

Atom Symbol Charge
1 C 0.479331  
2 O -0.239666  
3 O -0.239666  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 PIU 667.5908 39.4950
2 PIU 667.5908 39.4950
3 SGG 1364.6472 0.0000
4 SGU 2362.0022 1060.9481
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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