Jump to
S2C1
Energy calculated at PBEPBE/STO-3G
| hartrees |
Energy at 0K | -4112.082534 |
Energy at 298.15K | |
HF Energy | -4112.082534 |
Nuclear repulsion energy | 278.844400 |
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 PBEPBE/STO-3G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.001 |
As2 |
0.000 |
0.000 |
0.940 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 1.9414 |
As2 | 1.9414 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
-0.093 |
|
|
|
2 |
As |
0.093 |
|
|
|
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 |
0.525 |
0.525 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.242 |
0.000 |
0.000 |
y |
0.000 |
-31.385 |
0.000 |
z |
0.000 |
0.000 |
-33.458 |
|
Traceless |
| x | y | z |
x |
-0.821 |
0.000 |
0.000 |
y |
0.000 |
1.966 |
0.000 |
z |
0.000 |
0.000 |
-1.145 |
|
Polar |
3z2-r2 | -2.289 |
x2-y2 | -1.858 |
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 |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
80.666 |
(<r2>)1/2 |
8.981 |
Jump to
S1C1
Energy calculated at PBEPBE/STO-3G
| hartrees |
Energy at 0K | -4111.152932 |
Energy at 298.15K | |
HF Energy | -4111.152932 |
Nuclear repulsion energy | 215.676608 |
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 PBEPBE/STO-3G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.053 |
As2 |
0.000 |
0.000 |
0.989 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.0413 |
As2 | 2.0413 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
-0.123 |
|
|
|
2 |
As |
0.123 |
|
|
|
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 |
1.905 |
1.905 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.397 |
0.000 |
0.000 |
y |
0.000 |
-28.875 |
0.000 |
z |
0.000 |
0.000 |
-39.532 |
|
Traceless |
| x | y | z |
x |
0.807 |
0.000 |
0.000 |
y |
0.000 |
7.589 |
0.000 |
z |
0.000 |
0.000 |
-8.396 |
|
Polar |
3z2-r2 | -16.792 |
x2-y2 | -4.522 |
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 |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
87.802 |
(<r2>)1/2 |
9.370 |