Jump to
S2C1
Energy calculated at B3PW91/cc-pVDZ
| hartrees |
Energy at 0K | -4160.663423 |
Energy at 298.15K | |
HF Energy | -4160.663423 |
Nuclear repulsion energy | 210.098494 |
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 B3PW91/cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.329 |
As2 |
0.000 |
0.000 |
1.248 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5766 |
As2 | 2.5766 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.188 |
|
|
|
2 |
As |
-0.188 |
|
|
|
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 |
-1.292 |
1.292 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.657 |
0.000 |
0.000 |
y |
0.000 |
-32.657 |
0.000 |
z |
0.000 |
0.000 |
-40.264 |
|
Traceless |
| x | y | z |
x |
3.803 |
0.000 |
0.000 |
y |
0.000 |
3.803 |
0.000 |
z |
0.000 |
0.000 |
-7.607 |
|
Polar |
3z2-r2 | -15.214 |
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 |
7.106 |
0.000 |
0.000 |
y |
0.000 |
7.106 |
0.000 |
z |
0.000 |
0.000 |
15.481 |
<r2> (average value of r
2) Å
2
<r2> |
128.102 |
(<r2>)1/2 |
11.318 |
Jump to
S1C1
Energy calculated at B3PW91/cc-pVDZ
| hartrees |
Energy at 0K | -4160.618141 |
Energy at 298.15K | |
HF Energy | -4160.618141 |
Nuclear repulsion energy | 210.992916 |
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 B3PW91/cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.323 |
As2 |
0.000 |
0.000 |
1.243 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5657 |
As2 | 2.5657 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.134 |
|
|
|
2 |
As |
-0.134 |
|
|
|
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 |
-0.802 |
0.802 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.191 |
0.000 |
0.000 |
y |
0.000 |
-28.852 |
0.000 |
z |
0.000 |
0.000 |
-39.923 |
|
Traceless |
| x | y | z |
x |
-2.804 |
0.000 |
0.000 |
y |
0.000 |
9.705 |
0.000 |
z |
0.000 |
0.000 |
-6.901 |
|
Polar |
3z2-r2 | -13.803 |
x2-y2 | -8.339 |
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 |
6.309 |
0.000 |
0.000 |
y |
0.000 |
-9.055 |
0.000 |
z |
0.000 |
0.000 |
15.897 |
<r2> (average value of r
2) Å
2
<r2> |
127.285 |
(<r2>)1/2 |
11.282 |