WebMO Job Summary

122274: C10H9O2N N-Phenylsuccinimide C2, Coordinate Scan - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity
Method B3LYP
Stoichiometry C10H9NO2
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -591.888820778 Hartree
Dipole Moment 1.6830 Debye
Server class (123043)
CPU time 140601.4 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.6144912 0.05385362963
b 0.6200555 0.02068282518
c 0.4504765 0.01502627861

Partial Charges

Atom Symbol Charge
1 C -0.218595  
2 C 1.158418  
3 N -0.169408  
4 C 0.487075  
5 O -0.444637  
6 C -0.390833  
7 C -0.390837  
8 C 0.487099  
9 O -0.444625  
10 H 0.141206  
11 H 0.141188  
12 H 0.141193  
13 H 0.141196  
14 C -0.429989  
15 C -0.119570  
16 C -0.430000  
17 C -0.218838  
18 H 0.150446  
19 H 0.086633  
20 H 0.085793  
21 H 0.086632  
22 H 0.150454  

Coordinate Scan

Coordinate Energy (au)  
0.000034 -591.888818  
6.000039 -591.889221  
12.000039 -591.890062  
17.999999 -591.891  
24.000165 -591.891874  
30.000142 -591.892602  
36.000115 -591.89314  
42.000120 -591.893473  
48.000133 -591.893609  
54.000132 -591.893585  
60.000143 -591.893451  
66.000158 -591.893257  
72.000152 -591.893041  
78.000089 -591.892842  
84.000133 -591.892701  
90.000160 -591.892652  
95.999982 -591.892703  
101.999951 -591.892842  
107.999905 -591.893041  
113.999935 -591.893259  
119.999902 -591.893455  
125.999911 -591.893587  
131.999920 -591.893608  
137.999931 -591.893471  
143.999917 -591.89314  
149.999902 -591.892596  
155.999905 -591.891846  
161.999854 -591.890934  
167.999820 -591.889969  
173.999894 -591.889164  
-179.999958 -591.88882  
-174.000050 -591.889162  
-167.999862 -591.889968  
-161.999902 -591.890934  
-155.999911 -591.891848  
-149.999886 -591.892598  
-143.999898 -591.893141  
-137.999920 -591.893472  
-131.999919 -591.893608  
-125.999892 -591.893587  
-119.999859 -591.893455  
-113.999839 -591.89326  
-107.999858 -591.893042  
-101.999813 -591.892843  
-95.999829 -591.892703  
-89.999900 -591.892653  
-83.999941 -591.892701  
-78.000101 -591.89284  
-72.000077 -591.89304  
-66.000005 -591.893257  
-60.000064 -591.893453  
-54.000065 -591.893586  
-48.000080 -591.893608  
-42.000064 -591.89347  
-36.000051 -591.89314  
-30.000063 -591.892603  
-24.000079 -591.891875  
-18.000128 -591.890999  
-12.000165 -591.890061  
-6.000150 -591.889222  
0.000088 -591.888821  
Animation speed  
Loop  

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