WebMO Job Summary
635194: CH3O2N TS11-10, 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
-245.050595489 Hartree
Dipole Moment
7.8621 Debye
Server
default (4204257)
CPU time
4431.4 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
57.4246867
1.91548136611
b
4.6114562
0.15382162149
c
4.2686636
0.14238729114
Coordinate Scan
Coordinate
Energy
180.000000
-245.068864
171.000065
-245.068089
162.000047
-245.065777
152.999980
-245.061959
144.000020
-245.056691
135.000015
-245.050061
126.000063
-245.042205
117.000060
-245.033345
108.000052
-245.024043
99.000077
-245.073666
90.000052
-245.069664
80.999970
-245.063296
72.000065
-245.055491
62.999943
-245.047564
54.000054
-245.041448
44.999928
-245.040708
36.000045
-245.043906
27.000092
-245.046773
17.999912
-245.048902
8.999974
-245.050181
0.000002
-245.050595
Animation speed
Loop
None
Loop
Cycle
Quote
WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG