WebMO Job Summary
34: Methyl isocyanide MeNC, Molecular Orbitals - Gaussian
Raw Output
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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
2
H
3
N
Symmetry
C3
Basis
6-31G(d)
RB3LYP Energy
-132.716571671 Hartree
Dipole Moment
3.6255 Debye
Server
10.50.25.25 (1290)
CPU time
7.4 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
158.0443687
5.27179268466
b
10.0136922
0.33402081783
c
10.0136922
0.33402081783
Partial Charges
Atom
Symbol
Charge
1
C
-0.333744
2
N
-0.200607
3
C
-0.053033
4
H
0.195795
5
H
0.195795
6
H
0.195795
Molecular Orbitals
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Orbital
Symmetry
Occupancy
Spin
Energy
Actions
1
-
2
α
-14.36821 Ha
2
-
2
α
-10.25892 Ha
3
-
2
α
-10.21154 Ha
4
-
2
α
-0.94805 Ha
5
-
2
α
-0.7702 Ha
6
-
2
α
-0.55568 Ha
7
-
2
α
-0.47592 Ha
8
-
2
α
-0.47592 Ha
9
-
2
α
-0.33283 Ha
10
-
2
α
-0.33283 Ha
11
-
2
α
-0.29553 Ha
12
-
0
α
0.03527 Ha
13
-
0
α
0.03527 Ha
14
-
0
α
0.09105 Ha
15
-
0
α
0.15799 Ha
16
-
0
α
0.15799 Ha
17
-
0
α
0.15888 Ha
18
-
0
α
0.35792 Ha
19
-
0
α
0.40888 Ha
20
-
0
α
0.50683 Ha
21
-
0
α
0.50683 Ha
22
-
0
α
0.61946 Ha
23
-
0
α
0.61946 Ha
24
-
0
α
0.64137 Ha
25
-
0
α
0.79531 Ha
26
-
0
α
0.79531 Ha
27
-
0
α
0.84089 Ha
28
-
0
α
0.87012 Ha
29
-
0
α
0.87012 Ha
30
-
0
α
0.8887 Ha
31
-
0
α
1.05804 Ha
32
-
0
α
1.35279 Ha
33
-
0
α
1.39955 Ha
34
-
0
α
1.39955 Ha
35
-
0
α
1.52105 Ha
36
-
0
α
1.52105 Ha
37
-
0
α
1.56118 Ha
38
-
0
α
1.88932 Ha
39
-
0
α
1.88932 Ha
40
-
0
α
1.95386 Ha
41
-
0
α
1.95386 Ha
42
-
0
α
2.07571 Ha
43
-
0
α
2.19943 Ha
44
-
0
α
2.19943 Ha
45
-
0
α
2.47845 Ha
46
-
0
α
2.75117 Ha
47
-
0
α
2.75117 Ha
48
-
0
α
3.25211 Ha
49
-
0
α
3.88491 Ha
50
-
0
α
4.0831 Ha
51
-
0
α
4.45329 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density
Quote
IT IS A SIMPLE TASK TO MAKE THINGS COMPLEX, BUT A COMPLEX TASK TO MAKE THEM SIMPLE.