WebMO Job Summary
292: C4H8 bis ethylene group, Molecular Orbitals - Gaussian
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Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radicial frontier density
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) SP GFINPUT POP=FULL Geom=Connectivity
Stoichiometry
C
4
H
8
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-157.117137671 Hartree
Dipole Moment
0.5778 Debye
Server
localhost (1624)
CPU time
3.6 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
12.3847636
0.41311124645
b
3.9478562
0.13168630813
c
3.1503958
0.10508589245
Molecular Orbitals
Show all
Orbital
Symmetry
Occupancy
Spin
Energy
Actions
1
B1
2
-
-10.18471 Ha
2
A1
2
-
-10.1847 Ha
3
A2
2
-
-10.1842 Ha
4
B2
2
-
-10.18419 Ha
5
A1
2
-
-0.7434 Ha
6
B1
2
-
-0.72716 Ha
7
B2
2
-
-0.59011 Ha
8
A2
2
-
-0.57441 Ha
9
A1
2
-
-0.46324 Ha
10
B1
2
-
-0.43424 Ha
11
A1
2
-
-0.41086 Ha
12
B1
2
-
-0.39938 Ha
13
B2
2
-
-0.36507 Ha
14
A2
2
-
-0.33723 Ha
15
A1
2
-
-0.27414 Ha
16
B1
2
-
-0.2155 Ha
17
B2
0
-
-0.03348 Ha
18
A2
0
-
0.02553 Ha
19
A1
0
-
0.09507 Ha
20
A1
0
-
0.13502 Ha
21
B2
0
-
0.13682 Ha
22
B1
0
-
0.15154 Ha
23
A2
0
-
0.19208 Ha
24
B1
0
-
0.19934 Ha
25
B2
0
-
0.23079 Ha
26
A2
0
-
0.289 Ha
27
B2
0
-
0.29525 Ha
28
A2
0
-
0.34701 Ha
29
A1
0
-
0.46182 Ha
30
A1
0
-
0.52461 Ha
31
A1
0
-
0.53903 Ha
32
B1
0
-
0.54153 Ha
33
B1
0
-
0.59154 Ha
34
B2
0
-
0.59993 Ha
35
A1
0
-
0.65827 Ha
36
B1
0
-
0.66123 Ha
37
A2
0
-
0.67083 Ha
38
B2
0
-
0.68669 Ha
39
A2
0
-
0.73513 Ha
40
B2
0
-
0.82224 Ha
41
A1
0
-
0.8566 Ha
42
B1
0
-
0.86095 Ha
43
A2
0
-
0.89025 Ha
44
B1
0
-
0.9281 Ha
45
A1
0
-
0.94407 Ha
46
B2
0
-
0.9527 Ha
47
A2
0
-
0.96053 Ha
48
B2
0
-
0.97538 Ha
49
B2
0
-
1.04411 Ha
50
B1
0
-
1.07605 Ha
51
A2
0
-
1.13124 Ha
52
A1
0
-
1.45727 Ha
53
B1
0
-
1.46162 Ha
54
A1
0
-
1.55598 Ha
55
A2
0
-
1.58084 Ha
56
B1
0
-
1.61915 Ha
57
A1
0
-
1.89079 Ha
58
B1
0
-
1.89383 Ha
59
A2
0
-
1.91395 Ha
60
B2
0
-
1.97377 Ha
61
A1
0
-
2.0068 Ha
62
B1
0
-
2.04487 Ha
63
A1
0
-
2.0477 Ha
64
B1
0
-
2.07232 Ha
65
B2
0
-
2.15865 Ha
66
A2
0
-
2.16667 Ha
67
B2
0
-
2.36141 Ha
68
A2
0
-
2.44613 Ha
69
B2
0
-
2.63375 Ha
70
B2
0
-
2.65846 Ha
71
A2
0
-
2.65868 Ha
72
A2
0
-
2.71081 Ha
73
A1
0
-
4.0495 Ha
74
B1
0
-
4.19661 Ha
75
B2
0
-
4.24898 Ha
76
A2
0
-
4.3965 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density
Quote
EVOLUTION IN THE BEGINNING GOD MADE MAN. HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981