Jump to
S2C1
Energy calculated at LSDA/aug-cc-pVTZ
| hartrees |
Energy at 0K | -4155.809518 |
Energy at 298.15K | -4155.807775 |
HF Energy | -4155.809518 |
Nuclear repulsion energy | 214.820748 |
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/aug-cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.299 |
As2 |
0.000 |
0.000 |
1.221 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5200 |
As2 | 2.5200 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.037 |
|
|
|
2 |
As |
-0.037 |
|
|
|
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 |
-1.004 |
1.004 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.150 |
0.000 |
0.000 |
y |
0.000 |
-33.150 |
0.000 |
z |
0.000 |
0.000 |
-39.930 |
|
Traceless |
| x | y | z |
x |
3.390 |
0.000 |
0.000 |
y |
0.000 |
3.390 |
0.000 |
z |
0.000 |
0.000 |
-6.780 |
|
Polar |
3z2-r2 | -13.560 |
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 |
18.694 |
0.000 |
0.000 |
y |
0.000 |
18.694 |
0.000 |
z |
0.000 |
0.000 |
17.812 |
<r2> (average value of r
2) Å
2
<r2> |
123.624 |
(<r2>)1/2 |
11.119 |
Jump to
S1C1
Energy calculated at LSDA/aug-cc-pVTZ
| hartrees |
Energy at 0K | -4155.772946 |
Energy at 298.15K | -4155.771207 |
HF Energy | -4155.772946 |
Nuclear repulsion energy | 214.820748 |
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/aug-cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.299 |
As2 |
0.000 |
0.000 |
1.221 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5200 |
As2 | 2.5200 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
-0.001 |
|
|
|
2 |
As |
0.001 |
|
|
|
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 |
-0.734 |
0.734 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.528 |
0.000 |
0.000 |
y |
0.000 |
-37.659 |
0.000 |
z |
0.000 |
0.000 |
-39.782 |
|
Traceless |
| x | y | z |
x |
9.193 |
0.000 |
0.000 |
y |
0.000 |
-3.004 |
0.000 |
z |
0.000 |
0.000 |
-6.189 |
|
Polar |
3z2-r2 | -12.378 |
x2-y2 | 8.131 |
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 |
18.694 |
0.000 |
0.000 |
y |
0.000 |
18.694 |
0.000 |
z |
0.000 |
0.000 |
17.812 |
<r2> (average value of r
2) Å
2
<r2> |
123.777 |
(<r2>)1/2 |
11.126 |