Jump to
S2C1
Energy calculated at B1B95/daug-cc-pVTZ
| hartrees |
Energy at 0K | -4161.375234 |
Energy at 298.15K | |
HF Energy | -4161.375234 |
Nuclear repulsion energy | 211.721794 |
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/daug-cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.318 |
As2 |
0.000 |
0.000 |
1.238 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5569 |
As2 | 2.5569 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.409 |
|
|
|
2 |
As |
-0.409 |
|
|
|
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 |
-1.352 |
1.352 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.159 |
0.000 |
0.000 |
y |
0.000 |
-33.159 |
0.000 |
z |
0.000 |
0.000 |
-40.630 |
|
Traceless |
| x | y | z |
x |
3.736 |
0.000 |
0.000 |
y |
0.000 |
3.736 |
0.000 |
z |
0.000 |
0.000 |
-7.472 |
|
Polar |
3z2-r2 | -14.943 |
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 |
10.451 |
0.000 |
0.000 |
y |
0.000 |
10.451 |
0.000 |
z |
0.000 |
0.000 |
17.928 |
<r2> (average value of r
2) Å
2
<r2> |
126.766 |
(<r2>)1/2 |
11.259 |
Jump to
S1C1
Energy calculated at B1B95/daug-cc-pVTZ
| hartrees |
Energy at 0K | -4161.334978 |
Energy at 298.15K | |
HF Energy | -4161.334978 |
Nuclear repulsion energy | 212.095060 |
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/daug-cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.316 |
As2 |
0.000 |
0.000 |
1.236 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5524 |
As2 | 2.5524 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.359 |
|
|
|
2 |
As |
-0.359 |
|
|
|
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 |
-1.080 |
1.080 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.556 |
0.000 |
0.000 |
y |
0.000 |
-37.826 |
0.000 |
z |
0.000 |
0.000 |
-40.427 |
|
Traceless |
| x | y | z |
x |
9.571 |
0.000 |
0.000 |
y |
0.000 |
-2.835 |
0.000 |
z |
0.000 |
0.000 |
-6.736 |
|
Polar |
3z2-r2 | -13.473 |
x2-y2 | 8.270 |
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 |
-31.795 |
0.000 |
0.000 |
y |
0.000 |
10.335 |
0.000 |
z |
0.000 |
0.000 |
18.328 |
<r2> (average value of r
2) Å
2
<r2> |
126.578 |
(<r2>)1/2 |
11.251 |