Jump to
S2C1
Energy calculated at B3LYP/Def2TZVPP
| hartrees |
Energy at 0K | -4160.785126 |
Energy at 298.15K | |
HF Energy | -4160.785126 |
Nuclear repulsion energy | 209.337024 |
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/Def2TZVPP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.333 |
As2 |
0.000 |
0.000 |
1.253 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5860 |
As2 | 2.5860 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.263 |
|
|
|
2 |
As |
-0.263 |
|
|
|
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 |
-1.359 |
1.359 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.976 |
0.000 |
0.000 |
y |
0.000 |
-32.976 |
0.000 |
z |
0.000 |
0.000 |
-40.151 |
|
Traceless |
| x | y | z |
x |
3.587 |
0.000 |
0.000 |
y |
0.000 |
3.587 |
0.000 |
z |
0.000 |
0.000 |
-7.175 |
|
Polar |
3z2-r2 | -14.350 |
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 |
8.531 |
0.000 |
0.000 |
y |
0.000 |
8.531 |
0.000 |
z |
0.000 |
0.000 |
16.240 |
<r2> (average value of r
2) Å
2
<r2> |
128.985 |
(<r2>)1/2 |
11.357 |
Jump to
S1C1
Energy calculated at B3LYP/Def2TZVPP
| hartrees |
Energy at 0K | -4160.745755 |
Energy at 298.15K | |
HF Energy | -4160.745755 |
Nuclear repulsion energy | 210.021212 |
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/Def2TZVPP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.329 |
As2 |
0.000 |
0.000 |
1.249 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5776 |
As2 | 2.5776 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.208 |
|
|
|
2 |
As |
-0.208 |
|
|
|
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 |
-0.977 |
0.977 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.194 |
0.000 |
0.000 |
y |
0.000 |
-37.499 |
0.000 |
z |
0.000 |
0.000 |
-39.972 |
|
Traceless |
| x | y | z |
x |
9.541 |
0.000 |
0.000 |
y |
0.000 |
-2.916 |
0.000 |
z |
0.000 |
0.000 |
-6.626 |
|
Polar |
3z2-r2 | -13.251 |
x2-y2 | 8.305 |
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 |
-9.781 |
0.000 |
0.000 |
y |
0.000 |
7.813 |
0.000 |
z |
0.000 |
0.000 |
16.596 |
<r2> (average value of r
2) Å
2
<r2> |
128.407 |
(<r2>)1/2 |
11.332 |