WebMO Job Summary

370: C2H2_bent_Co2CO6_frag, 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 C2V
Basis 6-31G(d)
RB3LYP Energy -77.2627582539 Hartree
Dipole Moment 1.3527 Debye
Server localhost (0)
CPU time 0.9 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 581.6674490 19.40233763319
b 32.6605122 1.08943742007
c 30.9241285 1.03151789429

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 A1 2 - -10.22278 Ha
2 B2 2 - -10.22194 Ha
3 A1 2 - -0.72444 Ha
4 B2 2 - -0.56378 Ha
5 A1 2 - -0.46789 Ha
6 A1 2 - -0.26644 Ha
7 B1 2 - -0.26501 Ha
8 B2 0 - -0.07661 Ha
9 A2 0 - 0.01433 Ha
10 A1 0 - 0.13928 Ha
11 B2 0 - 0.15886 Ha
12 B2 0 - 0.36704 Ha
13 A1 0 - 0.4977 Ha
14 B1 0 - 0.5478 Ha
15 A1 0 - 0.55232 Ha
16 B2 0 - 0.60325 Ha
17 A1 0 - 0.62359 Ha
18 A2 0 - 0.63033 Ha
19 B2 0 - 0.8423 Ha
20 A1 0 - 0.901 Ha
21 B2 0 - 0.94629 Ha
22 B2 0 - 1.04124 Ha
23 B1 0 - 1.44612 Ha
24 A1 0 - 1.56396 Ha
25 B1 0 - 1.5747 Ha
26 A1 0 - 1.83054 Ha
27 A2 0 - 1.85311 Ha
28 B2 0 - 1.92818 Ha
29 A1 0 - 2.09022 Ha
30 A2 0 - 2.35636 Ha
31 B2 0 - 2.58019 Ha
32 B2 0 - 2.78938 Ha
33 A1 0 - 3.99771 Ha
34 B2 0 - 4.1864 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Quote

SOME PHYSICISTS WOULD PREFER TO COME BACK TO THE IDEA OF AN OBJECTIVE REAL WORLD WHOSE SMALLEST PARTS EXIST OBJECTIVELY IN THE SAME SENSE AS STONES OR TREES EXIST INDEPENDENTLY OF WHETHER WE OBSERVE THEM. THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG