Jump to
S2C1
Energy calculated at B3LYP/LANL2DZ
| hartrees |
Energy at 0K | -8.129863 |
Energy at 298.15K | |
HF Energy | -8.129863 |
Nuclear repulsion energy | 3.251848 |
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 B3LYP/LANL2DZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.259 |
As2 |
0.000 |
0.000 |
1.182 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.4410 |
As2 | 2.4410 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.225 |
|
|
|
2 |
As |
-0.225 |
|
|
|
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 |
-2.349 |
2.349 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.618 |
0.000 |
0.000 |
y |
0.000 |
-23.543 |
0.000 |
z |
0.000 |
0.000 |
-24.214 |
|
Traceless |
| x | y | z |
x |
-4.739 |
0.000 |
0.000 |
y |
0.000 |
2.873 |
0.000 |
z |
0.000 |
0.000 |
1.867 |
|
Polar |
3z2-r2 | 3.733 |
x2-y2 | -5.075 |
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 |
-8.181 |
0.000 |
0.000 |
y |
0.000 |
4.684 |
0.000 |
z |
0.000 |
0.000 |
15.175 |
<r2> (average value of r
2) Å
2
<r2> |
27.643 |
(<r2>)1/2 |
5.258 |
Jump to
S1C1
Energy calculated at B3LYP/LANL2DZ
| hartrees |
Energy at 0K | -8.093892 |
Energy at 298.15K | |
HF Energy | -8.093892 |
Nuclear repulsion energy | 3.533838 |
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 B3LYP/LANL2DZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.158 |
As2 |
0.000 |
0.000 |
1.088 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.2462 |
As2 | 2.2462 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.213 |
|
|
|
2 |
As |
-0.213 |
|
|
|
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 |
-2.974 |
2.974 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.370 |
0.000 |
0.000 |
y |
0.000 |
-28.370 |
0.000 |
z |
0.000 |
0.000 |
-16.581 |
|
Traceless |
| x | y | z |
x |
-5.895 |
0.000 |
0.000 |
y |
0.000 |
-5.895 |
0.000 |
z |
0.000 |
0.000 |
11.789 |
|
Polar |
3z2-r2 | 23.579 |
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 |
161.698 |
0.000 |
0.000 |
y |
0.000 |
161.698 |
0.000 |
z |
0.000 |
0.000 |
14.305 |
<r2> (average value of r
2) Å
2
<r2> |
25.208 |
(<r2>)1/2 |
5.021 |