Jump to
S2C1
Energy calculated at B1B95/STO-3G
| hartrees |
Energy at 0K | -4112.652168 |
Energy at 298.15K | |
HF Energy | -4112.652168 |
Nuclear repulsion energy | 214.820749 |
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 B1B95/STO-3G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.062 |
As2 |
0.000 |
0.000 |
0.998 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.0595 |
As2 | 2.0595 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
-0.114 |
|
|
|
2 |
As |
0.114 |
|
|
|
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 |
1.736 |
1.736 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.036 |
0.000 |
0.000 |
y |
0.000 |
-31.036 |
0.000 |
z |
0.000 |
0.000 |
-39.324 |
|
Traceless |
| x | y | z |
x |
4.144 |
0.000 |
0.000 |
y |
0.000 |
4.144 |
0.000 |
z |
0.000 |
0.000 |
-8.288 |
|
Polar |
3z2-r2 | -16.576 |
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 |
2.524 |
0.000 |
0.000 |
y |
0.000 |
2.524 |
0.000 |
z |
0.000 |
0.000 |
6.432 |
<r2> (average value of r
2) Å
2
<r2> |
88.909 |
(<r2>)1/2 |
9.429 |
Jump to
S1C1
Energy calculated at B1B95/STO-3G
| hartrees |
Energy at 0K | -4113.407032 |
Energy at 298.15K | |
HF Energy | -4113.407032 |
Nuclear repulsion energy | 263.974611 |
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 B1B95/STO-3G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.057 |
As2 |
0.000 |
0.000 |
0.993 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.0508 |
As2 | 2.0508 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
-0.116 |
|
|
|
2 |
As |
0.116 |
|
|
|
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 |
1.836 |
1.836 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.074 |
0.000 |
0.000 |
y |
0.000 |
-28.647 |
0.000 |
z |
0.000 |
0.000 |
-39.396 |
|
Traceless |
| x | y | z |
x |
0.948 |
0.000 |
0.000 |
y |
0.000 |
7.588 |
0.000 |
z |
0.000 |
0.000 |
-8.536 |
|
Polar |
3z2-r2 | -17.072 |
x2-y2 | -4.426 |
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 |
2.577 |
0.000 |
0.000 |
y |
0.000 |
2.660 |
0.000 |
z |
0.000 |
0.000 |
6.269 |
<r2> (average value of r
2) Å
2
<r2> |
88.276 |
(<r2>)1/2 |
9.396 |