Jump to
S2C1
Energy calculated at B3LYP/SDD
| hartrees |
Energy at 0K | -8.247085 |
Energy at 298.15K | |
HF Energy | -8.247085 |
Nuclear repulsion energy | 3.255517 |
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/SDD
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.257 |
As2 |
0.000 |
0.000 |
1.181 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.4382 |
As2 | 2.4382 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD
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 |
-2.378 |
2.378 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.133 |
0.000 |
0.000 |
y |
0.000 |
-28.228 |
0.000 |
z |
0.000 |
0.000 |
-23.754 |
|
Traceless |
| x | y | z |
x |
2.859 |
0.000 |
0.000 |
y |
0.000 |
-4.785 |
0.000 |
z |
0.000 |
0.000 |
1.926 |
|
Polar |
3z2-r2 | 3.852 |
x2-y2 | 5.096 |
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 |
4.532 |
0.000 |
0.000 |
y |
0.000 |
-2.775 |
0.000 |
z |
0.000 |
0.000 |
15.243 |
<r2> (average value of r
2) Å
2
<r2> |
27.354 |
(<r2>)1/2 |
5.230 |
Jump to
S1C1
Energy calculated at B3LYP/SDD
| hartrees |
Energy at 0K | -8.209334 |
Energy at 298.15K | |
HF Energy | -8.209334 |
Nuclear repulsion energy | 3.537042 |
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/SDD
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.157 |
As2 |
0.000 |
0.000 |
1.087 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.2442 |
As2 | 2.2442 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD
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 |
-3.018 |
3.018 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.840 |
0.000 |
0.000 |
y |
0.000 |
-27.840 |
0.000 |
z |
0.000 |
0.000 |
-16.020 |
|
Traceless |
| x | y | z |
x |
-5.910 |
0.000 |
0.000 |
y |
0.000 |
-5.910 |
0.000 |
z |
0.000 |
0.000 |
11.820 |
|
Polar |
3z2-r2 | 23.641 |
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 |
-70.035 |
0.000 |
0.000 |
y |
0.000 |
-70.035 |
0.000 |
z |
0.000 |
0.000 |
14.301 |
<r2> (average value of r
2) Å
2
<r2> |
24.853 |
(<r2>)1/2 |
4.985 |