WebMO Job Summary

2: C2H2, Molecular Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=FULL Geom=Connectivity
Stoichiometry C2H2
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

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ABSOLUTISM, OBSOLETISM -- IF IT WORKS, IT'S OUT OF DATE -- STAFFORD BEER