Jump to
S2C1
Energy calculated at B2PLYP/6-311G*
| hartrees |
Energy at 0K | -4159.778687 |
Energy at 298.15K | |
HF Energy | -4159.739111 |
Nuclear repulsion energy | 209.285084 |
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 B2PLYP/6-311G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.334 |
As2 |
0.000 |
0.000 |
1.253 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5867 |
As2 | 2.5867 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.210 |
|
|
|
2 |
As |
-0.210 |
|
|
|
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 |
-1.565 |
1.565 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.286 |
0.000 |
0.000 |
y |
0.000 |
-33.286 |
0.000 |
z |
0.000 |
0.000 |
-41.353 |
|
Traceless |
| x | y | z |
x |
4.034 |
0.000 |
0.000 |
y |
0.000 |
4.034 |
0.000 |
z |
0.000 |
0.000 |
-8.068 |
|
Polar |
3z2-r2 | -16.135 |
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 |
7.700 |
0.000 |
0.000 |
y |
0.000 |
7.700 |
0.000 |
z |
0.000 |
0.000 |
16.506 |
<r2> (average value of r
2) Å
2
<r2> |
129.410 |
(<r2>)1/2 |
11.376 |
Jump to
S1C1
Energy calculated at B2PLYP/6-311G*
| hartrees |
Energy at 0K | -4159.736976 |
Energy at 298.15K | |
HF Energy | -4159.692281 |
Nuclear repulsion energy | 209.890141 |
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 B2PLYP/6-311G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.330 |
As2 |
0.000 |
0.000 |
1.249 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5792 |
As2 | 2.5792 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.158 |
|
|
|
2 |
As |
-0.158 |
|
|
|
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 |
-1.121 |
1.121 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.254 |
0.000 |
0.000 |
y |
0.000 |
-29.410 |
0.000 |
z |
0.000 |
0.000 |
-41.020 |
|
Traceless |
| x | y | z |
x |
-3.039 |
0.000 |
0.000 |
y |
0.000 |
10.226 |
0.000 |
z |
0.000 |
0.000 |
-7.188 |
|
Polar |
3z2-r2 | -14.376 |
x2-y2 | -8.843 |
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 |
7.038 |
0.000 |
0.000 |
y |
0.000 |
13.772 |
0.000 |
z |
0.000 |
0.000 |
17.157 |
<r2> (average value of r
2) Å
2
<r2> |
128.952 |
(<r2>)1/2 |
11.356 |