WebMO Job Summary

386017: CON2 ONCN, 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 CN2O
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -222.759004327 Hartree
ZPE 0.013162 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -222.741807 Hartree
Enthalpy -222.740863 Hartree
Free Energy -222.771523 Hartree
Cv 11.148 cal/mol-K
Entropy 64.531 cal/mol-K
Dipole Moment 1.0502 Debye
Server class (387600)
CPU time 269.4 sec

Geometry Sequence Energies

Step Energy (au)  
0 -222.743111267  
1 -222.757360126  
2 -222.758815017  
3 -222.758976127  
4 -222.759001615  
5 -222.759004075  
6 -222.759004327  
7 -222.759004327  
8 -222.759004327  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 88.67749 2.95796267163
b 5.35061 0.17847713834
c 5.04613 0.16832077877

Partial Charges

Atom Symbol Charge
1 N 0.014211  
2 C 0.162665  
3 N -0.128700  
4 O -0.048176  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A' 224.2897 9.4730
2 A" 271.5679 15.1396
3 A' 625.3717 23.2153
4 A' 820.6163 54.5626
5 A' 1578.7266 108.8662
6 A' 2256.6757 32.6118
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

NOTHING RESEMBLES A NEW PHENOMENON AS MUCH AS A MISTAKE. -- ENRICO FERMI (?)