Jump to
S2C1
Energy calculated at M06-2X/cc-pVDZ
| hartrees |
Energy at 0K | -4160.656980 |
Energy at 298.15K | |
HF Energy | -4160.656980 |
Nuclear repulsion energy | 210.202905 |
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 M06-2X/cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.328 |
As2 |
0.000 |
0.000 |
1.247 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5754 |
As2 | 2.5754 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.213 |
|
|
|
2 |
As |
-0.213 |
|
|
|
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 |
-33.208 |
0.000 |
0.000 |
y |
0.000 |
-33.208 |
0.000 |
z |
0.000 |
0.000 |
-42.341 |
|
Traceless |
| x | y | z |
x |
4.566 |
0.000 |
0.000 |
y |
0.000 |
4.566 |
0.000 |
z |
0.000 |
0.000 |
-9.133 |
|
Polar |
3z2-r2 | -18.266 |
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 |
8.488 |
0.000 |
0.000 |
y |
0.000 |
8.488 |
0.000 |
z |
0.000 |
0.000 |
15.372 |
<r2> (average value of r
2) Å
2
<r2> |
128.659 |
(<r2>)1/2 |
11.343 |
Jump to
S1C1
Energy calculated at M06-2X/cc-pVDZ
| hartrees |
Energy at 0K | -4160.609069 |
Energy at 298.15K | |
HF Energy | -4160.609069 |
Nuclear repulsion energy | 211.014259 |
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 M06-2X/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 | | 2.5655 |
As2 | 2.5655 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.187 |
|
|
|
2 |
As |
-0.187 |
|
|
|
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 |
-0.920 |
0.920 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.792 |
0.000 |
0.000 |
y |
0.000 |
-29.357 |
0.000 |
z |
0.000 |
0.000 |
-41.964 |
|
Traceless |
| x | y | z |
x |
-2.131 |
0.000 |
0.000 |
y |
0.000 |
10.521 |
0.000 |
z |
0.000 |
0.000 |
-8.390 |
|
Polar |
3z2-r2 | -16.780 |
x2-y2 | -8.434 |
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 |
6.750 |
0.000 |
0.000 |
y |
0.000 |
12.339 |
0.000 |
z |
0.000 |
0.000 |
15.713 |
<r2> (average value of r
2) Å
2
<r2> |
127.919 |
(<r2>)1/2 |
11.310 |