Jump to
S2C1
Energy calculated at LSDA/TZVP
| hartrees |
Energy at 0K | -4155.732061 |
Energy at 298.15K | -4155.730317 |
HF Energy | -4155.732061 |
Nuclear repulsion energy | 214.226852 |
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 LSDA/TZVP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.303 |
As2 |
0.000 |
0.000 |
1.224 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5270 |
As2 | 2.5270 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.184 |
|
|
|
2 |
As |
-0.184 |
|
|
|
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 |
-1.058 |
1.058 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.785 |
0.000 |
0.000 |
y |
0.000 |
-32.785 |
0.000 |
z |
0.000 |
0.000 |
-39.964 |
|
Traceless |
| x | y | z |
x |
3.590 |
0.000 |
0.000 |
y |
0.000 |
3.590 |
0.000 |
z |
0.000 |
0.000 |
-7.179 |
|
Polar |
3z2-r2 | -14.358 |
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 |
10.988 |
0.000 |
0.000 |
y |
0.000 |
10.988 |
0.000 |
z |
0.000 |
0.000 |
15.822 |
<r2> (average value of r
2) Å
2
<r2> |
124.042 |
(<r2>)1/2 |
11.137 |
Jump to
S1C1
Energy calculated at LSDA/TZVP
| hartrees |
Energy at 0K | -4155.694555 |
Energy at 298.15K | -4155.692816 |
HF Energy | -4155.694555 |
Nuclear repulsion energy | 214.377700 |
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 LSDA/TZVP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.302 |
As2 |
0.000 |
0.000 |
1.223 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5252 |
As2 | 2.5252 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.139 |
|
|
|
2 |
As |
-0.139 |
|
|
|
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 |
-0.664 |
0.664 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.322 |
0.000 |
0.000 |
y |
0.000 |
-28.938 |
0.000 |
z |
0.000 |
0.000 |
-39.720 |
|
Traceless |
| x | y | z |
x |
-2.993 |
0.000 |
0.000 |
y |
0.000 |
9.583 |
0.000 |
z |
0.000 |
0.000 |
-6.589 |
|
Polar |
3z2-r2 | -13.179 |
x2-y2 | -8.384 |
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 |
10.988 |
0.000 |
0.000 |
y |
0.000 |
10.988 |
0.000 |
z |
0.000 |
0.000 |
15.822 |
<r2> (average value of r
2) Å
2
<r2> |
123.992 |
(<r2>)1/2 |
11.135 |