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Tell me about the atomic charges, dipole moment,
bond lengths,
angles,
bond orders,
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1. A bonding orbital for Ga1-Ga2 with 1.0000 electrons
2. A bonding orbital for Ga1-Ga2 with 1.0000 electrons
31. A lone pair orbital for Ga1 with 0.9156 electrons
33. A lone pair orbital for Ga2 with 0.9156 electrons
-With core pairs on:Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 -
29. A lone pair orbital for Ga1 with 0.9232 electrons
33. A lone pair orbital for Ga2 with 0.9232 electrons
-With core pairs on:Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 -
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36 ----- 0.249
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Total electronic energy = -3849.4521196709 Hartrees
This state may not be the ground state. The ground state in
B2 is a very different configuration
and the ground triplet state in Al2
also has a different
configuration , where the 3Piu is reported to be
lower than 3Sigma
-g. Note that the ordering of the orbitals
is like that for N2 and not O2. This calculation
isn't at as good a level (DZV instead of TZV) as that for Al2, so
these results aren't as trustworthy.
molecular orbital energies,
or total energy.
Tell me about the best Lewis structure.
Atomic Charges and Dipole Moment
GA1 charge= 0.000
GA2 charge=-0.000
with a dipole moment of 0 Debye
Bond Lengths:
between GA1 and GA2: distance=2.457 ang___
Bond Orders (Mulliken):
between GA1 and GA2: order=1.306___
Best Lewis Structure
The Lewis structure that is closest to your structure is determined.
The hybridization of the atoms in this idealized Lewis structure
is given in the table below.
The Lewis structure is built for the up and down electrons,
separately. Note that the up and down structures can be very
different.
Hybridization in the Best Lewis Structure
Down Electrons
__has 50.00% Ga 1 character in a p-pi orbital ( 98.49% p 1.51% d)
__has 50.00% Ga 2 character in a p-pi orbital ( 98.49% p 1.51% d)
__has 50.00% Ga 1 character in a p-pi orbital ( 98.49% p 1.51% d)
__has 50.00% Ga 2 character in a p-pi orbital ( 98.49% p 1.51% d)
__made from a s orbital
__made from a s orbital
Up Electrons
__made from a s orbital
__made from a s orbital
Molecular Orbital Energies
The orbital energies are given in eV, where 1 eV=96.49 kJ/mol.
Orbitals with very low energy are core 1s orbitals.
More antibonding orbitals than you might expect are sometimes
listed, because d orbitals are always included for heavy
atoms and p orbitals are included for H atoms.
Up spins are shown with a ^ and down spins are shown as v.
Only the spin up electron orbital energies are given.
35 ----- -1.746 34 ----- -1.747
33 ----- -3.972
32 -^--- -4.008 31 -^--- -4.008
30 -^-v- -7.919
29 -^-v- -10.99
28 -^-v- -20.98 27 -^-v- -20.98 26 -^-v- -20.98
25 -^-v- -21.01 24 -^-v- -21.01
23 -^-v- -21.02 22 -^-v- -21.02
21 -^-v- -21.18 20 -^-v- -21.18
19 -^-v- -21.37
18 -^-v- -99.24 17 -^-v- -99.24 16 -^-v- -99.24 15 -^-v- -99.24
14 -^-v- -99.38
13 -^-v- -99.39
12 -^-v- -144.4 11 -^-v- -144.4
10 -^-v- -1095. 9 -^-v- -1095.
8 -^-v- -1095. 7 -^-v- -1095. 6 -^-v- -1095. 5 -^-v- -1095.
4 -^-v- -1233. 3 -^-v- -1233.
2 -^-v- -10076 1 -^-v- -10076
Total Electronic Energy
The total electronic energy is a very large number, so by convention
the units are given in atomic units, that is Hartrees (H). One
Hartree is 2625.5 kJ/mol. The energy reference is for totally
dissociated atoms. In other words, the reference state is a gas
consisting of nuclei and electrons all at infinite distance from
each other. The electronic energy includes all electric
interactions and the kinetic energy of the electrons. This energy
does not include translation, rotation, or vibration of the
the molecule.