Jump to
S2C1
Energy calculated at wB97X-D/cc-pVTZ
| hartrees |
Energy at 0K | -4160.884898 |
Energy at 298.15K | |
HF Energy | -4160.884898 |
Nuclear repulsion energy | 212.392378 |
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 wB97X-D/cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.314 |
As2 |
0.000 |
0.000 |
1.235 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5488 |
As2 | 2.5488 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.192 |
|
|
|
2 |
As |
-0.192 |
|
|
|
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 |
-1.393 |
1.393 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.977 |
0.000 |
0.000 |
y |
0.000 |
-32.977 |
0.000 |
z |
0.000 |
0.000 |
-40.650 |
|
Traceless |
| x | y | z |
x |
3.837 |
0.000 |
0.000 |
y |
0.000 |
3.837 |
0.000 |
z |
0.000 |
0.000 |
-7.673 |
|
Polar |
3z2-r2 | -15.346 |
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 |
8.831 |
0.000 |
0.000 |
y |
0.000 |
8.831 |
0.000 |
z |
0.000 |
0.000 |
16.697 |
<r2> (average value of r
2) Å
2
<r2> |
126.036 |
(<r2>)1/2 |
11.227 |
Jump to
S1C1
Energy calculated at wB97X-D/cc-pVTZ
| hartrees |
Energy at 0K | -4160.848948 |
Energy at 298.15K | |
HF Energy | -4160.848948 |
Nuclear repulsion energy | 213.048843 |
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 wB97X-D/cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.310 |
As2 |
0.000 |
0.000 |
1.231 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5410 |
As2 | 2.5410 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.132 |
|
|
|
2 |
As |
-0.132 |
|
|
|
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 |
-1.077 |
1.077 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.759 |
0.000 |
0.000 |
y |
0.000 |
-29.296 |
0.000 |
z |
0.000 |
0.000 |
-40.526 |
|
Traceless |
| x | y | z |
x |
-2.848 |
0.000 |
0.000 |
y |
0.000 |
9.847 |
0.000 |
z |
0.000 |
0.000 |
-6.999 |
|
Polar |
3z2-r2 | -13.997 |
x2-y2 | -8.464 |
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 |
8.185 |
0.000 |
0.000 |
y |
0.000 |
13.520 |
0.000 |
z |
0.000 |
0.000 |
17.037 |
<r2> (average value of r
2) Å
2
<r2> |
125.601 |
(<r2>)1/2 |
11.207 |