WebMO Job Summary

385451: CHO(+1) formylium cation, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry CHO(1+)
Symmetry C*V
Basis 6-311+G(2d,p)
RB3LYP Energy -113.584196245 Hartree
ZPE 0.016383 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -113.565326 Hartree
Enthalpy -113.564382 Hartree
Free Energy -113.587253 Hartree
Cv 6.089 cal/mol-K
Entropy 48.135 cal/mol-K
Dipole Moment 3.7272 Debye
Server class (387034)
CPU time 120.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -113.573563020  
1 -113.584170629  
2 -113.584196245  
3 -113.584196245  
4 -113.584196245  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 45.0359860 1.50223879214
c 45.0359860 1.50223879214

Partial Charges

Atom Symbol Charge
1 C 0.435303  
2 O 0.221407  
3 H 0.343290  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 PI 859.1590 15.8762
2 PI 859.1590 15.8762
3 SG 2262.4146 126.0796
4 SG 3210.6774 207.0360
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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