Jump to
S2C1
Energy calculated at B3LYP/STO-3G
| hartrees |
Energy at 0K | -4112.752105 |
Energy at 298.15K | |
HF Energy | -4112.752105 |
Nuclear repulsion energy | 263.459161 |
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 B3LYP/STO-3G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.059 |
As2 |
0.000 |
0.000 |
0.995 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.0548 |
As2 | 2.0548 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
-0.109 |
|
|
|
2 |
As |
0.109 |
|
|
|
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 |
1.741 |
1.741 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.106 |
0.000 |
0.000 |
y |
0.000 |
-31.106 |
0.000 |
z |
0.000 |
0.000 |
-39.478 |
|
Traceless |
| x | y | z |
x |
4.186 |
0.000 |
0.000 |
y |
0.000 |
4.186 |
0.000 |
z |
0.000 |
0.000 |
-8.372 |
|
Polar |
3z2-r2 | -16.743 |
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 |
2.501 |
0.000 |
0.000 |
y |
0.000 |
2.501 |
0.000 |
z |
0.000 |
0.000 |
6.487 |
<r2> (average value of r
2) Å
2
<r2> |
88.659 |
(<r2>)1/2 |
9.416 |
Jump to
S1C1
Energy calculated at B3LYP/STO-3G
| hartrees |
Energy at 0K | -4112.766164 |
Energy at 298.15K | |
HF Energy | -4112.766164 |
Nuclear repulsion energy | 288.365408 |
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 B3LYP/STO-3G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-0.968 |
As2 |
0.000 |
0.000 |
0.909 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 1.8773 |
As2 | 1.8773 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.015 |
|
|
|
2 |
As |
-0.015 |
|
|
|
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 |
-0.628 |
0.628 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.900 |
0.000 |
0.000 |
y |
0.000 |
-32.900 |
0.000 |
z |
0.000 |
0.000 |
-28.531 |
|
Traceless |
| x | y | z |
x |
-2.184 |
0.000 |
0.000 |
y |
0.000 |
-2.184 |
0.000 |
z |
0.000 |
0.000 |
4.369 |
|
Polar |
3z2-r2 | 8.737 |
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 |
3.092 |
0.000 |
0.000 |
y |
0.000 |
3.092 |
0.000 |
z |
0.000 |
0.000 |
8.016 |
<r2> (average value of r
2) Å
2
<r2> |
75.972 |
(<r2>)1/2 |
8.716 |