Jump to
S2C1
Energy calculated at B3LYP/cc-pVQZ
| hartrees |
Energy at 0K | -4160.869999 |
Energy at 298.15K | |
HF Energy | -4160.869999 |
Nuclear repulsion energy | 209.178898 |
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 B3LYP/cc-pVQZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.334 |
As2 |
0.000 |
0.000 |
1.254 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5880 |
As2 | 2.5880 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.256 |
|
|
|
2 |
As |
-0.256 |
|
|
|
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 |
-1.479 |
1.479 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.306 |
0.000 |
0.000 |
y |
0.000 |
-33.306 |
0.000 |
z |
0.000 |
0.000 |
-40.726 |
|
Traceless |
| x | y | z |
x |
3.710 |
0.000 |
0.000 |
y |
0.000 |
3.710 |
0.000 |
z |
0.000 |
0.000 |
-7.420 |
|
Polar |
3z2-r2 | -14.840 |
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 |
9.939 |
0.000 |
0.000 |
y |
0.000 |
9.939 |
0.000 |
z |
0.000 |
0.000 |
17.966 |
<r2> (average value of r
2) Å
2
<r2> |
129.404 |
(<r2>)1/2 |
11.376 |
Jump to
S1C1
Energy calculated at B3LYP/cc-pVQZ
| hartrees |
Energy at 0K | -4160.831122 |
Energy at 298.15K | |
HF Energy | -4160.831122 |
Nuclear repulsion energy | 209.628096 |
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 B3LYP/cc-pVQZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.332 |
As2 |
0.000 |
0.000 |
1.251 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5824 |
As2 | 2.5824 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.210 |
|
|
|
2 |
As |
-0.210 |
|
|
|
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 |
-1.178 |
1.178 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.078 |
0.000 |
0.000 |
y |
0.000 |
-29.594 |
0.000 |
z |
0.000 |
0.000 |
-40.538 |
|
Traceless |
| x | y | z |
x |
-3.012 |
0.000 |
0.000 |
y |
0.000 |
9.714 |
0.000 |
z |
0.000 |
0.000 |
-6.702 |
|
Polar |
3z2-r2 | -13.404 |
x2-y2 | -8.484 |
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 |
9.416 |
0.000 |
0.000 |
y |
0.000 |
-19.562 |
0.000 |
z |
0.000 |
0.000 |
18.330 |
<r2> (average value of r
2) Å
2
<r2> |
129.127 |
(<r2>)1/2 |
11.363 |