Jump to
S2C1
Energy calculated at M06-2X/aug-cc-pVDZ
| hartrees |
Energy at 0K | -4160.660561 |
Energy at 298.15K | |
HF Energy | -4160.660561 |
Nuclear repulsion energy | 209.906324 |
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/aug-cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.330 |
As2 |
0.000 |
0.000 |
1.249 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5790 |
As2 | 2.5790 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.246 |
|
|
|
2 |
As |
-0.246 |
|
|
|
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 |
-1.365 |
1.365 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.729 |
0.000 |
0.000 |
y |
0.000 |
-33.729 |
0.000 |
z |
0.000 |
0.000 |
-42.160 |
|
Traceless |
| x | y | z |
x |
4.216 |
0.000 |
0.000 |
y |
0.000 |
4.216 |
0.000 |
z |
0.000 |
0.000 |
-8.431 |
|
Polar |
3z2-r2 | -16.863 |
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 |
11.864 |
0.000 |
0.000 |
y |
0.000 |
11.864 |
0.000 |
z |
0.000 |
0.000 |
17.670 |
<r2> (average value of r
2) Å
2
<r2> |
129.138 |
(<r2>)1/2 |
11.364 |
Jump to
S1C1
Energy calculated at M06-2X/aug-cc-pVDZ
| hartrees |
Energy at 0K | -4160.612956 |
Energy at 298.15K | |
HF Energy | -4160.612956 |
Nuclear repulsion energy | 210.116017 |
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/aug-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 |
1.248 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5764 |
As2 | 2.5764 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.242 |
|
|
|
2 |
As |
-0.242 |
|
|
|
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 |
-1.134 |
1.134 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.787 |
0.000 |
0.000 |
y |
0.000 |
-29.805 |
0.000 |
z |
0.000 |
0.000 |
-41.872 |
|
Traceless |
| x | y | z |
x |
-2.948 |
0.000 |
0.000 |
y |
0.000 |
10.525 |
0.000 |
z |
0.000 |
0.000 |
-7.577 |
|
Polar |
3z2-r2 | -15.153 |
x2-y2 | -8.982 |
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 |
10.593 |
0.000 |
0.000 |
y |
0.000 |
14.024 |
0.000 |
z |
0.000 |
0.000 |
18.052 |
<r2> (average value of r
2) Å
2
<r2> |
129.102 |
(<r2>)1/2 |
11.362 |