WebMO Job Summary
1718: JWN C8H11ON TSO #8 MO, Molecular Orbitals - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N HF/6-31G(d) SP GFINPUT POP=FULL Geom=Connectivity
Stoichiometry
C
8
H
11
NO
Symmetry
C1
Basis
6-31G(d)
RHF Energy
-438.506528176 Hartree
Dipole Moment
4.0135 Debye
Server
pauling.cs.moravian.edu (30284)
CPU time
74.8 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.4638038
0.04882723901
b
1.2256271
0.04088251947
c
0.7440911
0.02482020745
Partial Charges
Atom
Symbol
Charge
1
C
-0.212470
2
O
-0.583112
3
C
0.242306
4
C
-0.281941
5
C
-0.085726
6
C
-0.463368
7
H
0.190902
8
H
0.205983
9
H
0.200672
10
H
0.211347
11
H
0.232433
12
H
0.169512
13
H
0.213146
14
H
0.195936
15
C
-0.338648
16
C
-0.331783
17
H
0.203539
18
H
0.222591
19
H
0.229885
20
C
0.296994
21
N
-0.518198
Molecular Orbitals
Display Range
-
/ 172
Orbital
Symmetry
Occupancy
Energy
Actions
1
-
2
-20.61468 Hartree
2
-
2
-15.53989 Hartree
3
-
2
-11.33778 Hartree
4
-
2
-11.28969 Hartree
5
-
2
-11.26287 Hartree
6
-
2
-11.25840 Hartree
7
-
2
-11.25171 Hartree
8
-
2
-11.24236 Hartree
9
-
2
-11.23618 Hartree
10
-
2
-11.23049 Hartree
11
-
2
-1.44577 Hartree
12
-
2
-1.20000 Hartree
13
-
2
-1.12152 Hartree
14
-
2
-1.05320 Hartree
15
-
2
-1.01916 Hartree
16
-
2
-0.94791 Hartree
17
-
2
-0.86739 Hartree
18
-
2
-0.85344 Hartree
19
-
2
-0.77219 Hartree
20
-
2
-0.72252 Hartree
21
-
2
-0.69211 Hartree
22
-
2
-0.67203 Hartree
23
-
2
-0.66069 Hartree
24
-
2
-0.64487 Hartree
25
-
2
-0.61062 Hartree
26
-
2
-0.59553 Hartree
27
-
2
-0.56170 Hartree
28
-
2
-0.54156 Hartree
29
-
2
-0.53545 Hartree
30
-
2
-0.53493 Hartree
31
-
2
-0.52381 Hartree
32
-
2
-0.50715 Hartree
33
-
2
-0.49626 Hartree
34
-
2
-0.45556 Hartree
35
-
2
-0.43943 Hartree
36
-
2
-0.34502 Hartree
37
-
2
-0.27277 Hartree
38
-
0
0.07474 Hartree
39
-
0
0.16555 Hartree
40
-
0
0.21175 Hartree
41
-
0
0.22824 Hartree
42
-
0
0.24748 Hartree
43
-
0
0.25831 Hartree
44
-
0
0.26459 Hartree
45
-
0
0.28836 Hartree
46
-
0
0.29325 Hartree
47
-
0
0.30457 Hartree
48
-
0
0.31353 Hartree
49
-
0
0.31906 Hartree
50
-
0
0.32604 Hartree
51
-
0
0.33720 Hartree
52
-
0
0.35549 Hartree
53
-
0
0.35997 Hartree
54
-
0
0.39275 Hartree
55
-
0
0.43998 Hartree
56
-
0
0.45740 Hartree
57
-
0
0.49095 Hartree
58
-
0
0.51112 Hartree
59
-
0
0.52984 Hartree
60
-
0
0.54169 Hartree
61
-
0
0.58978 Hartree
62
-
0
0.69208 Hartree
63
-
0
0.70538 Hartree
64
-
0
0.72778 Hartree
65
-
0
0.74125 Hartree
66
-
0
0.75155 Hartree
67
-
0
0.77314 Hartree
68
-
0
0.78869 Hartree
69
-
0
0.79807 Hartree
70
-
0
0.81642 Hartree
71
-
0
0.83065 Hartree
72
-
0
0.84897 Hartree
73
-
0
0.85784 Hartree
74
-
0
0.86941 Hartree
75
-
0
0.87272 Hartree
76
-
0
0.90169 Hartree
77
-
0
0.91460 Hartree
78
-
0
0.96210 Hartree
79
-
0
0.97938 Hartree
80
-
0
0.99642 Hartree
81
-
0
1.01997 Hartree
82
-
0
1.06093 Hartree
83
-
0
1.08166 Hartree
84
-
0
1.09282 Hartree
85
-
0
1.11209 Hartree
86
-
0
1.12024 Hartree
87
-
0
1.13297 Hartree
88
-
0
1.13723 Hartree
89
-
0
1.13898 Hartree
90
-
0
1.15871 Hartree
91
-
0
1.16465 Hartree
92
-
0
1.17904 Hartree
93
-
0
1.18683 Hartree
94
-
0
1.20599 Hartree
95
-
0
1.22534 Hartree
96
-
0
1.24541 Hartree
97
-
0
1.27824 Hartree
98
-
0
1.28906 Hartree
99
-
0
1.29291 Hartree
100
-
0
1.30368 Hartree
101
-
0
1.32615 Hartree
102
-
0
1.38026 Hartree
103
-
0
1.38623 Hartree
104
-
0
1.46412 Hartree
105
-
0
1.47548 Hartree
106
-
0
1.51021 Hartree
107
-
0
1.55626 Hartree
108
-
0
1.58858 Hartree
109
-
0
1.62529 Hartree
110
-
0
1.67071 Hartree
111
-
0
1.72291 Hartree
112
-
0
1.72900 Hartree
113
-
0
1.75120 Hartree
114
-
0
1.78393 Hartree
115
-
0
1.80401 Hartree
116
-
0
1.84218 Hartree
117
-
0
1.85431 Hartree
118
-
0
1.86954 Hartree
119
-
0
1.90923 Hartree
120
-
0
1.95700 Hartree
121
-
0
2.01788 Hartree
122
-
0
2.02933 Hartree
123
-
0
2.07476 Hartree
124
-
0
2.09473 Hartree
125
-
0
2.14619 Hartree
126
-
0
2.17822 Hartree
127
-
0
2.21493 Hartree
128
-
0
2.25864 Hartree
129
-
0
2.28501 Hartree
130
-
0
2.31366 Hartree
131
-
0
2.32846 Hartree
132
-
0
2.36295 Hartree
133
-
0
2.36796 Hartree
134
-
0
2.39636 Hartree
135
-
0
2.40815 Hartree
136
-
0
2.43180 Hartree
137
-
0
2.43930 Hartree
138
-
0
2.45599 Hartree
139
-
0
2.47170 Hartree
140
-
0
2.50419 Hartree
141
-
0
2.52539 Hartree
142
-
0
2.54766 Hartree
143
-
0
2.58074 Hartree
144
-
0
2.63203 Hartree
145
-
0
2.67981 Hartree
146
-
0
2.70400 Hartree
147
-
0
2.77147 Hartree
148
-
0
2.83087 Hartree
149
-
0
2.85358 Hartree
150
-
0
2.86876 Hartree
151
-
0
2.91875 Hartree
152
-
0
2.93266 Hartree
153
-
0
2.99913 Hartree
154
-
0
3.05579 Hartree
155
-
0
3.12148 Hartree
156
-
0
3.19015 Hartree
157
-
0
3.20461 Hartree
158
-
0
3.27320 Hartree
159
-
0
3.37123 Hartree
160
-
0
3.39328 Hartree
161
-
0
3.53572 Hartree
162
-
0
3.70937 Hartree
163
-
0
4.42818 Hartree
164
-
0
4.52287 Hartree
165
-
0
4.54262 Hartree
166
-
0
4.63056 Hartree
167
-
0
4.65069 Hartree
168
-
0
4.71047 Hartree
169
-
0
4.74884 Hartree
170
-
0
4.84924 Hartree
171
-
0
4.96407 Hartree
172
-
0
5.16422 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density
Quote
DON'T WORRY CHARLIE BROWN...WE LEARN MORE FROM LOSING THAN WE DO FROM WINNING. THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS'