WebMO Job Summary
608487: C10H7O3N, Coordinate Scan - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity
Stoichiometry
C
10
H
7
NO
3
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-665.581698325 Hartree
Dipole Moment
5.2409 Debye
Server
batch (621518)
CPU time
37081.3 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.7923497
0.09314276012
b
0.3008435
0.01003505899
c
0.2715835
0.00905905044
Coordinate Scan
Coordinate
Energy
-0.000027
-665.581699
12.000001
-665.581864
23.999948
-665.582011
36.000049
-665.58169
48.000035
-665.58076
60.000031
-665.579374
72.000022
-665.577921
84.000091
-665.576931
96.000137
-665.576912
108.000132
-665.5779
119.999891
-665.579379
132.000002
-665.580771
143.999919
-665.581694
155.999883
-665.582009
167.999910
-665.581862
179.999963
-665.581699
-167.999822
-665.581861
-155.999946
-665.58201
-143.999818
-665.581694
-131.999875
-665.580771
-119.999976
-665.579381
-108.000066
-665.577901
-95.999913
-665.576914
-83.999834
-665.576933
-71.999860
-665.577921
-60.000105
-665.579375
-48.000040
-665.580759
-36.000125
-665.581688
-24.000073
-665.582011
-12.000152
-665.581863
-0.000078
-665.581698
Animation speed
Loop
None
Loop
Cycle
Quote
LIFE CAN ONLY BE UNDERSTOOD BACKWARD, BUT MUST BE LIVED FORWARD. -- KIRKEGAARD