WebMO Job Summary
634871: CH3O2N barrierles O-atom + formamide to 7, Coordinate Scan - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity
Stoichiometry
CH
3
NO
2
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-244.963632546 Hartree
Dipole Moment
2.8615 Debye
Server
default (4203676)
CPU time
3471.8 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
19.5341180
0.65158803962
b
2.7032147
0.09016953655
c
2.5117024
0.08378137385
Coordinate Scan
Coordinate
Energy
1.323000
-245.075548
1.407000
-245.072396
1.491000
-245.065008
1.575000
-245.055409
1.659000
-245.066417
1.743000
-245.056117
1.827000
-245.045673
1.911000
-245.035523
1.995000
-245.025932
2.079000
-245.017043
2.163000
-245.008921
2.247000
-245.001576
2.331000
-244.994988
2.415000
-244.989116
2.499000
-244.98391
2.583000
-244.979314
2.667000
-244.975273
2.751000
-244.971733
2.835000
-244.968643
2.919000
-244.965956
3.003000
-244.963633
Animation speed
Loop
None
Loop
Cycle
Quote
TRUST EVERYONE, BUT CUT THE CARDS.