WebMO Job Summary

386020: CON2 NONC, 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 -222.684556198 Hartree
ZPE 0.011402 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -222.667930 Hartree
Enthalpy -222.666986 Hartree
Free Energy -222.701352 Hartree
Cv 13.130 cal/mol-K
Entropy 72.330 cal/mol-K
Dipole Moment 6.8966 Debye
Server class (387603)
CPU time 598.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -222.612008584  
1 -222.628513097  
2 -222.663322961  
3 -222.675297704  
4 -222.683093214  
5 -222.683639768  
6 -222.683945222  
7 -222.684156052  
8 -222.684255292  
9 -222.684365058  
10 -222.684416243  
11 -222.683452990  
12 -222.684483395  
13 -222.672643379  
14 -222.684229325  
15 -222.684502724  
16 -222.683688571  
17 -222.684551603  
18 -222.684554349  
19 -222.684556198  
20 -222.684556198  
21 -222.684556198  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 92.36822 3.08107217294
b 3.73343 0.12453381999
c 3.58839 0.11969580636

Partial Charges

Atom Symbol Charge
1 O 0.376368  
2 N 0.161063  
3 N -0.308229  
4 C -0.229201  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 58.0463 4.2499
2 A' 71.9968 2.3611
3 A' 253.9293 15.6806
4 A' 407.0796 15.4357
5 A' 2082.7050 127.8555
6 A' 2130.9484 1030.8921
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

A politician is a person who can make waves and then make you think he's the only one who can save the ship. -- Ivern Ball