WebMO Job Summary

386019: CON2 NOCN, 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 -222.665415531 Hartree
ZPE 0.012171 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -222.649201 Hartree
Enthalpy -222.648257 Hartree
Free Energy -222.678923 Hartree
Cv 11.474 cal/mol-K
Entropy 64.542 cal/mol-K
Dipole Moment 1.2200 Debye
Server class (387602)
CPU time 362.7 sec

Geometry Sequence Energies

Step Energy (au)  
0 -222.660829316  
1 -222.663876049  
2 -222.664812059  
3 -222.664877478  
4 -222.664979353  
5 -222.665044512  
6 -222.665187643  
7 -222.665316091  
8 -222.665411146  
9 -222.665415210  
10 -222.665415531  
11 -222.665415531  
12 -222.665415531  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 73.76020 2.46037543746
b 5.63443 0.18794435449
c 5.23457 0.17460646058

Partial Charges

Atom Symbol Charge
1 O 0.040500  
2 N -0.183006  
3 C 0.227912  
4 N -0.085406  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A' 219.9092 9.4339
2 A" 341.4437 9.2475
3 A' 527.5758 0.8021
4 A' 771.4233 2.7895
5 A' 1182.0025 33.3085
6 A' 2300.0572 6.4362
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

TO DRY ONE'S EYES AND LAUGH AT A FALL AND BAFFLED, GET UP AND BEGIN AGAIN. R. BROWNING