Jump to
S2C1
Energy calculated at B3LYPultrafine/6-311+G(3df,2p)
| hartrees |
Energy at 0K | -4160.714772 |
Energy at 298.15K | |
HF Energy | -4160.714772 |
Nuclear repulsion energy | 209.584194 |
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 B3LYPultrafine/6-311+G(3df,2p)
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.332 |
As2 |
0.000 |
0.000 |
1.251 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5830 |
As2 | 2.5830 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.182 |
|
|
|
2 |
As |
-0.182 |
|
|
|
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 |
-1.464 |
1.464 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.400 |
0.000 |
0.000 |
y |
0.000 |
-33.400 |
0.000 |
z |
0.000 |
0.000 |
-40.804 |
|
Traceless |
| x | y | z |
x |
3.702 |
0.000 |
0.000 |
y |
0.000 |
3.702 |
0.000 |
z |
0.000 |
0.000 |
-7.403 |
|
Polar |
3z2-r2 | -14.807 |
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 |
10.541 |
0.000 |
0.000 |
y |
0.000 |
10.541 |
0.000 |
z |
0.000 |
0.000 |
18.438 |
<r2> (average value of r
2) Å
2
<r2> |
129.045 |
(<r2>)1/2 |
11.360 |
Jump to
S1C1
Energy calculated at B3LYPultrafine/6-311+G(3df,2p)
| hartrees |
Energy at 0K | -4160.675829 |
Energy at 298.15K | |
HF Energy | -4160.675829 |
Nuclear repulsion energy | 210.007669 |
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 B3LYPultrafine/6-311+G(3df,2p)
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.329 |
As2 |
0.000 |
0.000 |
1.249 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5778 |
As2 | 2.5778 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.134 |
|
|
|
2 |
As |
-0.134 |
|
|
|
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 |
-1.176 |
1.176 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.314 |
0.000 |
0.000 |
y |
0.000 |
-29.599 |
0.000 |
z |
0.000 |
0.000 |
-40.616 |
|
Traceless |
| x | y | z |
x |
-3.207 |
0.000 |
0.000 |
y |
0.000 |
9.866 |
0.000 |
z |
0.000 |
0.000 |
-6.659 |
|
Polar |
3z2-r2 | -13.317 |
x2-y2 | -8.715 |
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 |
10.401 |
0.000 |
0.000 |
y |
0.000 |
-14.279 |
0.000 |
z |
0.000 |
0.000 |
18.822 |
<r2> (average value of r
2) Å
2
<r2> |
128.808 |
(<r2>)1/2 |
11.349 |