Jump to
S2C1
Energy calculated at B3LYPultrafine/6-31G(2df,p)
| hartrees |
Energy at 0K | -4157.031747 |
Energy at 298.15K | |
HF Energy | -4157.031747 |
Nuclear repulsion energy | 217.016223 |
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/6-31G(2df,p)
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.286 |
As2 |
0.000 |
0.000 |
1.208 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.4945 |
As2 | 2.4945 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.074 |
|
|
|
2 |
As |
-0.074 |
|
|
|
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 |
-0.683 |
0.683 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.922 |
0.000 |
0.000 |
y |
0.000 |
-32.922 |
0.000 |
z |
0.000 |
0.000 |
-40.686 |
|
Traceless |
| x | y | z |
x |
3.882 |
0.000 |
0.000 |
y |
0.000 |
3.882 |
0.000 |
z |
0.000 |
0.000 |
-7.764 |
|
Polar |
3z2-r2 | -15.529 |
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 |
13.021 |
0.000 |
0.000 |
y |
0.000 |
13.021 |
0.000 |
z |
0.000 |
0.000 |
15.624 |
<r2> (average value of r
2) Å
2
<r2> |
121.643 |
(<r2>)1/2 |
11.029 |
Jump to
S1C1
Energy calculated at B3LYPultrafine/6-31G(2df,p)
| hartrees |
Energy at 0K | -4156.991534 |
Energy at 298.15K | |
HF Energy | -4156.991534 |
Nuclear repulsion energy | 217.538034 |
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/6-31G(2df,p)
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.283 |
As2 |
0.000 |
0.000 |
1.205 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.4885 |
As2 | 2.4885 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G(2df,p)
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 |
-0.311 |
0.311 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.341 |
0.000 |
0.000 |
y |
0.000 |
-29.235 |
0.000 |
z |
0.000 |
0.000 |
-40.450 |
|
Traceless |
| x | y | z |
x |
-2.499 |
0.000 |
0.000 |
y |
0.000 |
9.660 |
0.000 |
z |
0.000 |
0.000 |
-7.161 |
|
Polar |
3z2-r2 | -14.323 |
x2-y2 | -8.106 |
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 |
8.775 |
0.000 |
0.000 |
y |
0.000 |
4.558 |
0.000 |
z |
0.000 |
0.000 |
15.882 |
<r2> (average value of r
2) Å
2
<r2> |
121.269 |
(<r2>)1/2 |
11.012 |