WebMO Job Summary

635203: CH3O2N TS4-6, Transition State Optimization - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity freq
Stoichiometry CH3NO2
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -245.120311909 Hartree
ZPE 0.048884 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -245.067324 Hartree
Enthalpy -245.066380 Hartree
Free Energy -245.097787 Hartree
Cv 12.154 cal/mol-K
Entropy 66.102 cal/mol-K
Dipole Moment 2.7043 Debye
Server default (4204266)
CPU time 602.8 sec

Geometry Sequence Energies

Step Energy  
0 -245.118556281  
1 -245.119519130  
2 -245.120828316  
3 -245.120022118  
4 -245.120221088  
5 -245.120263749  
6 -245.120296179  
7 -245.120278635  
8 -245.120311722  
9 -245.120311909  
10 -245.120311909  
11 -245.120311909  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 26.08235 0.87001354784
b 5.59002 0.18646299634
c 5.09009 0.16978712653

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A -288.0597 18.6097
2 A 215.0951 44.7338
3 A 287.8784 12.9272
4 A 657.2045 18.8762
5 A 862.2973 4.3042
6 A 997.3581 249.7623
7 A 1062.3732 9.4141
8 A 1223.5104 100.0757
9 A 1310.7738 3.8280
10 A 1371.9047 4.6104
11 A 1639.7977 24.1614
12 A 1830.8393 284.9322
13 A 3014.1081 54.4591
14 A 3446.2916 0.4096
15 A 3538.3301 10.5780
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

MORNING PEOPLE ARE USUALLY ADMIRED AS EARLY BIRDS. RECALL BEN FRANKLIN'S APHORISM THAT THE EARLY BIRD GETS THE WORM. I IDENTIFY WITH THE WORM. -- CRAIG JAGGER, MINNEAPOLIS, KS.