WebMO Job Summary
610707: C10H16, Molecular Orbitals - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) SP GFINPUT POP=FULL Geom=Connectivity
Stoichiometry
C
10
H
16
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-390.661163329 Hartree
Dipole Moment
0.2550 Debye
Server
default (2770171)
CPU time
215.5 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.0470358
0.10163817397
b
0.7357387
0.02454160138
c
0.6875271
0.02293343550
Molecular Orbitals
Display Range
-
/ 182
Orbital
Symmetry
Occupancy
Energy
Actions
1
-
2
-10.19051 Hartree
2
-
2
-10.18809 Hartree
3
-
2
-10.18311 Hartree
4
-
2
-10.17985 Hartree
5
-
2
-10.17750 Hartree
6
-
2
-10.17677 Hartree
7
-
2
-10.17487 Hartree
8
-
2
-10.17284 Hartree
9
-
2
-10.17182 Hartree
10
-
2
-10.16715 Hartree
11
-
2
-0.85097 Hartree
12
-
2
-0.80034 Hartree
13
-
2
-0.74262 Hartree
14
-
2
-0.73313 Hartree
15
-
2
-0.67426 Hartree
16
-
2
-0.67209 Hartree
17
-
2
-0.60421 Hartree
18
-
2
-0.59820 Hartree
19
-
2
-0.54853 Hartree
20
-
2
-0.48572 Hartree
21
-
2
-0.47553 Hartree
22
-
2
-0.45011 Hartree
23
-
2
-0.43575 Hartree
24
-
2
-0.42011 Hartree
25
-
2
-0.41320 Hartree
26
-
2
-0.41002 Hartree
27
-
2
-0.39366 Hartree
28
-
2
-0.38865 Hartree
29
-
2
-0.37870 Hartree
30
-
2
-0.36558 Hartree
31
-
2
-0.35680 Hartree
32
-
2
-0.35169 Hartree
33
-
2
-0.33422 Hartree
34
-
2
-0.32352 Hartree
35
-
2
-0.30702 Hartree
36
-
2
-0.29956 Hartree
37
-
2
-0.29639 Hartree
38
-
2
-0.19231 Hartree
39
-
0
-0.02133 Hartree
40
-
0
0.07863 Hartree
41
-
0
0.10015 Hartree
42
-
0
0.11021 Hartree
43
-
0
0.11370 Hartree
44
-
0
0.12423 Hartree
45
-
0
0.13035 Hartree
46
-
0
0.14259 Hartree
47
-
0
0.15268 Hartree
48
-
0
0.15570 Hartree
49
-
0
0.16164 Hartree
50
-
0
0.16805 Hartree
51
-
0
0.18032 Hartree
52
-
0
0.19016 Hartree
53
-
0
0.20440 Hartree
54
-
0
0.20645 Hartree
55
-
0
0.21106 Hartree
56
-
0
0.21899 Hartree
57
-
0
0.23808 Hartree
58
-
0
0.24594 Hartree
59
-
0
0.25927 Hartree
60
-
0
0.27180 Hartree
61
-
0
0.29126 Hartree
62
-
0
0.30292 Hartree
63
-
0
0.31510 Hartree
64
-
0
0.38135 Hartree
65
-
0
0.43727 Hartree
66
-
0
0.46830 Hartree
67
-
0
0.49573 Hartree
68
-
0
0.51569 Hartree
69
-
0
0.52787 Hartree
70
-
0
0.53230 Hartree
71
-
0
0.54185 Hartree
72
-
0
0.56179 Hartree
73
-
0
0.56835 Hartree
74
-
0
0.58286 Hartree
75
-
0
0.61126 Hartree
76
-
0
0.61453 Hartree
77
-
0
0.62452 Hartree
78
-
0
0.63359 Hartree
79
-
0
0.65077 Hartree
80
-
0
0.65859 Hartree
81
-
0
0.69424 Hartree
82
-
0
0.71274 Hartree
83
-
0
0.71852 Hartree
84
-
0
0.72581 Hartree
85
-
0
0.74678 Hartree
86
-
0
0.75804 Hartree
87
-
0
0.76723 Hartree
88
-
0
0.77770 Hartree
89
-
0
0.80166 Hartree
90
-
0
0.81171 Hartree
91
-
0
0.81955 Hartree
92
-
0
0.84508 Hartree
93
-
0
0.85212 Hartree
94
-
0
0.86765 Hartree
95
-
0
0.87090 Hartree
96
-
0
0.88836 Hartree
97
-
0
0.88936 Hartree
98
-
0
0.90317 Hartree
99
-
0
0.90817 Hartree
100
-
0
0.91677 Hartree
101
-
0
0.92437 Hartree
102
-
0
0.93650 Hartree
103
-
0
0.94756 Hartree
104
-
0
0.95163 Hartree
105
-
0
0.95982 Hartree
106
-
0
0.97895 Hartree
107
-
0
0.99827 Hartree
108
-
0
1.02545 Hartree
109
-
0
1.03237 Hartree
110
-
0
1.07894 Hartree
111
-
0
1.12602 Hartree
112
-
0
1.14389 Hartree
113
-
0
1.18592 Hartree
114
-
0
1.19374 Hartree
115
-
0
1.22744 Hartree
116
-
0
1.26930 Hartree
117
-
0
1.34281 Hartree
118
-
0
1.37406 Hartree
119
-
0
1.41580 Hartree
120
-
0
1.44875 Hartree
121
-
0
1.46451 Hartree
122
-
0
1.48382 Hartree
123
-
0
1.49793 Hartree
124
-
0
1.54802 Hartree
125
-
0
1.59262 Hartree
126
-
0
1.64904 Hartree
127
-
0
1.67529 Hartree
128
-
0
1.74566 Hartree
129
-
0
1.75504 Hartree
130
-
0
1.78423 Hartree
131
-
0
1.81920 Hartree
132
-
0
1.82983 Hartree
133
-
0
1.85767 Hartree
134
-
0
1.87712 Hartree
135
-
0
1.88995 Hartree
136
-
0
1.92138 Hartree
137
-
0
1.93344 Hartree
138
-
0
1.94523 Hartree
139
-
0
1.97514 Hartree
140
-
0
1.99626 Hartree
141
-
0
2.01615 Hartree
142
-
0
2.05901 Hartree
143
-
0
2.06325 Hartree
144
-
0
2.09547 Hartree
145
-
0
2.10180 Hartree
146
-
0
2.12064 Hartree
147
-
0
2.15547 Hartree
148
-
0
2.17966 Hartree
149
-
0
2.20341 Hartree
150
-
0
2.23278 Hartree
151
-
0
2.23976 Hartree
152
-
0
2.25620 Hartree
153
-
0
2.28503 Hartree
154
-
0
2.33146 Hartree
155
-
0
2.33647 Hartree
156
-
0
2.34806 Hartree
157
-
0
2.40868 Hartree
158
-
0
2.43194 Hartree
159
-
0
2.44560 Hartree
160
-
0
2.46956 Hartree
161
-
0
2.51855 Hartree
162
-
0
2.58382 Hartree
163
-
0
2.59530 Hartree
164
-
0
2.65488 Hartree
165
-
0
2.67792 Hartree
166
-
0
2.72041 Hartree
167
-
0
2.76895 Hartree
168
-
0
2.78627 Hartree
169
-
0
2.84915 Hartree
170
-
0
2.85593 Hartree
171
-
0
3.07677 Hartree
172
-
0
3.32334 Hartree
173
-
0
4.13285 Hartree
174
-
0
4.16133 Hartree
175
-
0
4.17014 Hartree
176
-
0
4.23414 Hartree
177
-
0
4.27831 Hartree
178
-
0
4.29662 Hartree
179
-
0
4.39702 Hartree
180
-
0
4.48436 Hartree
181
-
0
4.56771 Hartree
182
-
0
4.73444 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density
Quote
EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969)