WebMO Job Summary
2: C2H2, Molecular Orbitals - Gaussian
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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
2
Symmetry
D*H
Basis
6-31G(d)
RB3LYP Energy
-77.3256459976 Hartree
Dipole Moment
0.0000 Debye
Server
localhost (0)
CPU time
0.8 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
35.2750431
1.17664878347
c
35.2750431
1.17664878347
Molecular Orbitals
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Orbital
Symmetry
Occupancy
Spin
Energy
Actions
1
SGG
2
-
-10.19216 Ha
2
SGU
2
-
-10.18975 Ha
3
SGG
2
-
-0.74262 Ha
4
SGU
2
-
-0.56539 Ha
5
SGG
2
-
-0.49158 Ha
6
PIU
2
-
-0.28193 Ha
7
PIU
2
-
-0.28193 Ha
8
PIG
0
-
0.05244 Ha
9
PIG
0
-
0.05244 Ha
10
SGU
0
-
0.10559 Ha
11
SGG
0
-
0.14883 Ha
12
SGU
0
-
0.42674 Ha
13
SGG
0
-
0.47082 Ha
14
PIU
0
-
0.53291 Ha
15
PIU
0
-
0.53291 Ha
16
PIG
0
-
0.65426 Ha
17
PIG
0
-
0.65426 Ha
18
SGU
0
-
0.74675 Ha
19
SGG
0
-
0.82439 Ha
20
SGG
0
-
1.02847 Ha
21
SGU
0
-
1.21771 Ha
22
SGU
0
-
1.50514 Ha
23
PIU
0
-
1.50645 Ha
24
PIU
0
-
1.50645 Ha
25
DLTG
0
-
1.54918 Ha
26
DLTG
0
-
1.54918 Ha
27
DLTU
0
-
1.94366 Ha
28
DLTU
0
-
1.94366 Ha
29
SGG
0
-
2.43197 Ha
30
PIG
0
-
2.48723 Ha
31
PIG
0
-
2.48723 Ha
32
SGU
0
-
3.19114 Ha
33
SGG
0
-
4.13476 Ha
34
SGU
0
-
4.32925 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density
Quote
ABSOLUTISM, OBSOLETISM -- IF IT WORKS, IT'S OUT OF DATE -- STAFFORD BEER