Jump to
S2C1
Energy calculated at BLYP/cc-pVTZ
| hartrees |
Energy at 0K | -4160.897986 |
Energy at 298.15K | |
HF Energy | -4160.897986 |
Nuclear repulsion energy | 206.714994 |
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 BLYP/cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.350 |
As2 |
0.000 |
0.000 |
1.268 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.6188 |
As2 | 2.6188 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.155 |
|
|
|
2 |
As |
-0.155 |
|
|
|
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 |
-1.399 |
1.399 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.295 |
0.000 |
0.000 |
y |
0.000 |
-33.295 |
0.000 |
z |
0.000 |
0.000 |
-40.383 |
|
Traceless |
| x | y | z |
x |
3.544 |
0.000 |
0.000 |
y |
0.000 |
3.544 |
0.000 |
z |
0.000 |
0.000 |
-7.088 |
|
Polar |
3z2-r2 | -14.177 |
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 |
9.205 |
0.000 |
0.000 |
y |
0.000 |
9.205 |
0.000 |
z |
0.000 |
0.000 |
17.980 |
<r2> (average value of r
2) Å
2
<r2> |
131.895 |
(<r2>)1/2 |
11.485 |
Jump to
S1C1
Energy calculated at BLYP/cc-pVTZ
| hartrees |
Energy at 0K | -4160.861192 |
Energy at 298.15K | |
HF Energy | -4160.861192 |
Nuclear repulsion energy | 207.019545 |
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 BLYP/cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.348 |
As2 |
0.000 |
0.000 |
1.267 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.6150 |
As2 | 2.6150 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.111 |
|
|
|
2 |
As |
-0.111 |
|
|
|
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 |
-1.053 |
1.053 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.488 |
0.000 |
0.000 |
y |
0.000 |
-37.982 |
0.000 |
z |
0.000 |
0.000 |
-40.172 |
|
Traceless |
| x | y | z |
x |
9.589 |
0.000 |
0.000 |
y |
0.000 |
-3.152 |
0.000 |
z |
0.000 |
0.000 |
-6.437 |
|
Polar |
3z2-r2 | -12.875 |
x2-y2 | 8.494 |
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 |
9.205 |
0.000 |
0.000 |
y |
0.000 |
9.205 |
0.000 |
z |
0.000 |
0.000 |
17.980 |
<r2> (average value of r
2) Å
2
<r2> |
131.712 |
(<r2>)1/2 |
11.477 |