WebMO Job Summary

386018: CON2 ONNC, 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 -222.728448472 Hartree
ZPE 0.011621 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -222.712087 Hartree
Enthalpy -222.711143 Hartree
Free Energy -222.743775 Hartree
Cv 12.238 cal/mol-K
Entropy 68.681 cal/mol-K
Dipole Moment 2.2441 Debye
Server class (387601)
CPU time 371.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -222.723808600  
1 -222.726165107  
2 -222.727398014  
3 -222.727742028  
4 -222.727895069  
5 -222.723791069  
6 -222.728136426  
7 -222.727307084  
8 -222.728426672  
9 -222.728447086  
10 -222.728448472  
11 -222.728448472  
12 -222.728448472  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 103.50911 3.45269226219
b 5.35575 0.17864859029
c 5.09226 0.16985950994

Partial Charges

Atom Symbol Charge
1 N 0.013821  
2 N 0.126282  
3 C -0.225005  
4 O 0.084902  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 58.0568 0.8090
2 A' 180.3373 23.9803
3 A' 318.9646 290.2242
4 A' 737.3591 101.0303
5 A' 1762.5040 615.4025
6 A' 2043.8542 226.0787
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II