Jump to
S2C1
Energy calculated at B97D3/3-21G
| hartrees |
Energy at 0K | -4142.582586 |
Energy at 298.15K | |
HF Energy | -4142.582586 |
Nuclear repulsion energy | 201.743263 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at B97D3/3-21G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.384 |
As2 |
0.000 |
0.000 |
1.300 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.6834 |
As2 | 2.6834 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.243 |
|
|
|
2 |
As |
-0.243 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-1.442 |
1.442 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.016 |
0.000 |
0.000 |
y |
0.000 |
-33.016 |
0.000 |
z |
0.000 |
0.000 |
-42.578 |
|
Traceless |
| x | y | z |
x |
4.781 |
0.000 |
0.000 |
y |
0.000 |
4.781 |
0.000 |
z |
0.000 |
0.000 |
-9.562 |
|
Polar |
3z2-r2 | -19.124 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
12.884 |
0.000 |
0.000 |
y |
0.000 |
12.884 |
0.000 |
z |
0.000 |
0.000 |
17.303 |
<r2> (average value of r
2) Å
2
<r2> |
137.705 |
(<r2>)1/2 |
11.735 |
Jump to
S1C1
Energy calculated at B97D3/3-21G
| hartrees |
Energy at 0K | -4142.540616 |
Energy at 298.15K | |
HF Energy | -4142.540616 |
Nuclear repulsion energy | 203.501630 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at B97D3/3-21G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.372 |
As2 |
0.000 |
0.000 |
1.289 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.6602 |
As2 | 2.6602 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.183 |
|
|
|
2 |
As |
-0.183 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-0.704 |
0.704 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.080 |
0.000 |
0.000 |
y |
0.000 |
-38.131 |
0.000 |
z |
0.000 |
0.000 |
-42.100 |
|
Traceless |
| x | y | z |
x |
11.036 |
0.000 |
0.000 |
y |
0.000 |
-2.541 |
0.000 |
z |
0.000 |
0.000 |
-8.495 |
|
Polar |
3z2-r2 | -16.989 |
x2-y2 | 9.052 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
12.884 |
0.000 |
0.000 |
y |
0.000 |
12.884 |
0.000 |
z |
0.000 |
0.000 |
17.303 |
<r2> (average value of r
2) Å
2
<r2> |
135.871 |
(<r2>)1/2 |
11.656 |