WebMO Job Summary

125038: Triplet imidazolin-2-ylidene, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry C3H4N2(3)
Symmetry CS
Basis 6-311+G(2d,p)
UB3LYP Energy -226.11292516 Hartree
ZPE 0.067107 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -226.041551 Hartree
Enthalpy -226.040607 Hartree
Free Energy -226.073473 Hartree
Cv 15.359 cal/mol-K
Entropy 69.172 cal/mol-K
Dipole Moment 2.5104 Debye
Server batch (127477)
CPU time 1435.2 sec

Geometry Sequence Energies

Step Energy  
0 -226.102504160  
1 -226.107877718  
2 -226.109842950  
3 -226.110650937  
4 -226.110757432  
5 -226.110824672  
6 -226.110916751  
7 -226.111484484  
8 -226.112613465  
9 -226.112885775  
10 -226.112916518  
11 -226.112924155  
12 -226.112925160  
13 -226.112925160  
14 -226.112925160  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 10.07460 0.33605248335
b 8.30799 0.27712471673
c 4.66416 0.15557963103

Partial Charges

Atom Symbol Charge
1 N -0.197799  
2 C -0.108861  
3 N -0.197799  
4 C -0.046295  
5 C -0.046295  
6 H 0.101278  
7 H 0.101278  
8 H 0.197246  
9 H 0.197246  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A' 320.2319 7.6056
2 A" 418.7672 178.4965
3 A' 610.4781 64.9342
4 A" 675.0487 214.1976
5 A' 718.4234 32.4097
6 A" 820.7465 2.2168
7 A' 839.0034 6.4750
8 A" 877.8947 10.6667
9 A" 1024.7990 5.5716
10 A' 1032.1887 7.3288
11 A' 1075.0335 2.4742
12 A' 1148.8549 1.1312
13 A" 1168.9016 13.5175
14 A' 1318.1947 53.3755
15 A" 1321.9064 0.0068
16 A" 1351.8127 2.4207
17 A' 1612.4535 0.7087
18 A" 3224.8533 0.0175
19 A' 3245.0385 5.4664
20 A' 3323.0503 15.6784
21 A" 3328.7184 61.5919
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE DIFFICULTY IN SCIENCE IS OFTEN NOT SO MUCH HOW TO MAKE A DISCOVERY BUT RATHER TO KNOW ONE HAS MADE IT. -- J. D. BERNAL