Jump to
S2C1
Energy calculated at PBE1PBE/3-21G
| hartrees |
Energy at 0K | -4140.380133 |
Energy at 298.15K | |
HF Energy | -4140.380133 |
Nuclear repulsion energy | 213.114326 |
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 PBE1PBE/3-21G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.310 |
As2 |
0.000 |
0.000 |
1.230 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5402 |
As2 | 2.5402 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.175 |
|
|
|
2 |
As |
-0.175 |
|
|
|
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 |
-0.757 |
0.757 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.154 |
0.000 |
0.000 |
y |
0.000 |
-33.154 |
0.000 |
z |
0.000 |
0.000 |
-41.130 |
|
Traceless |
| x | y | z |
x |
3.988 |
0.000 |
0.000 |
y |
0.000 |
3.988 |
0.000 |
z |
0.000 |
0.000 |
-7.976 |
|
Polar |
3z2-r2 | -15.952 |
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 |
8.401 |
0.000 |
0.000 |
y |
0.000 |
8.401 |
0.000 |
z |
0.000 |
0.000 |
15.286 |
<r2> (average value of r
2) Å
2
<r2> |
125.507 |
(<r2>)1/2 |
11.203 |
Jump to
S1C1
Energy calculated at PBE1PBE/3-21G
| hartrees |
Energy at 0K | -4140.332946 |
Energy at 298.15K | |
HF Energy | -4140.332946 |
Nuclear repulsion energy | 213.883101 |
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 PBE1PBE/3-21G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.305 |
As2 |
0.000 |
0.000 |
1.226 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5310 |
As2 | 2.5310 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.119 |
|
|
|
2 |
As |
-0.119 |
|
|
|
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 |
-0.253 |
0.253 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.677 |
0.000 |
0.000 |
y |
0.000 |
-29.412 |
0.000 |
z |
0.000 |
0.000 |
-40.809 |
|
Traceless |
| x | y | z |
x |
-2.566 |
0.000 |
0.000 |
y |
0.000 |
9.831 |
0.000 |
z |
0.000 |
0.000 |
-7.264 |
|
Polar |
3z2-r2 | -14.529 |
x2-y2 | -8.265 |
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 |
6.980 |
0.000 |
0.000 |
y |
0.000 |
-3.775 |
0.000 |
z |
0.000 |
0.000 |
15.722 |
<r2> (average value of r
2) Å
2
<r2> |
124.863 |
(<r2>)1/2 |
11.174 |