Jump to
S2C1
Energy calculated at B2PLYP=FULLultrafine/6-31G*
| hartrees |
Energy at 0K | -4155.696891 |
Energy at 298.15K | |
HF Energy | -4155.639747 |
Nuclear repulsion energy | 214.820749 |
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 B2PLYP=FULLultrafine/6-31G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.299 |
As2 |
0.000 |
0.000 |
1.221 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5200 |
As2 | 2.5200 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.126 |
|
|
|
2 |
As |
-0.126 |
|
|
|
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 |
-0.840 |
0.840 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.177 |
0.000 |
0.000 |
y |
0.000 |
-33.177 |
0.000 |
z |
0.000 |
0.000 |
-41.637 |
|
Traceless |
| x | y | z |
x |
4.230 |
0.000 |
0.000 |
y |
0.000 |
4.230 |
0.000 |
z |
0.000 |
0.000 |
-8.460 |
|
Polar |
3z2-r2 | -16.919 |
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 |
8.728 |
0.000 |
0.000 |
y |
0.000 |
8.728 |
0.000 |
z |
0.000 |
0.000 |
15.425 |
<r2> (average value of r
2) Å
2
<r2> |
123.979 |
(<r2>)1/2 |
11.135 |
Jump to
S1C1
Energy calculated at B2PLYP=FULLultrafine/6-31G*
| hartrees |
Energy at 0K | -4155.653844 |
Energy at 298.15K | |
HF Energy | -4155.591485 |
Nuclear repulsion energy | 215.556861 |
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 B2PLYP=FULLultrafine/6-31G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.295 |
As2 |
0.000 |
0.000 |
1.216 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5114 |
As2 | 2.5114 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.064 |
|
|
|
2 |
As |
-0.064 |
|
|
|
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 |
-0.334 |
0.334 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.767 |
0.000 |
0.000 |
y |
0.000 |
-29.391 |
0.000 |
z |
0.000 |
0.000 |
-41.231 |
|
Traceless |
| x | y | z |
x |
-2.456 |
0.000 |
0.000 |
y |
0.000 |
10.108 |
0.000 |
z |
0.000 |
0.000 |
-7.652 |
|
Polar |
3z2-r2 | -15.304 |
x2-y2 | -8.376 |
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 |
7.391 |
0.000 |
0.000 |
y |
0.000 |
88.064 |
0.000 |
z |
0.000 |
0.000 |
15.899 |
<r2> (average value of r
2) Å
2
<r2> |
123.369 |
(<r2>)1/2 |
11.107 |