Jump to
S2C1
Energy calculated at BLYP/6-31G(2df,p)
| hartrees |
Energy at 0K | -4157.082583 |
Energy at 298.15K | |
HF Energy | -4157.082583 |
Nuclear repulsion energy | 214.542859 |
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 BLYP/6-31G(2df,p)
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.301 |
As2 |
0.000 |
0.000 |
1.222 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5233 |
As2 | 2.5233 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.037 |
|
|
|
2 |
As |
-0.037 |
|
|
|
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 |
-0.633 |
0.633 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.007 |
0.000 |
0.000 |
y |
0.000 |
-33.007 |
0.000 |
z |
0.000 |
0.000 |
-40.381 |
|
Traceless |
| x | y | z |
x |
3.687 |
0.000 |
0.000 |
y |
0.000 |
3.687 |
0.000 |
z |
0.000 |
0.000 |
-7.374 |
|
Polar |
3z2-r2 | -14.749 |
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 |
104.032 |
0.000 |
0.000 |
y |
0.000 |
104.032 |
0.000 |
z |
0.000 |
0.000 |
16.254 |
<r2> (average value of r
2) Å
2
<r2> |
123.921 |
(<r2>)1/2 |
11.132 |
Jump to
S1C1
Energy calculated at BLYP/6-31G(2df,p)
| hartrees |
Energy at 0K | -4157.044480 |
Energy at 298.15K | |
HF Energy | -4157.044480 |
Nuclear repulsion energy | 214.893225 |
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 BLYP/6-31G(2df,p)
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 |
1.220 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5192 |
As2 | 2.5192 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
-0.032 |
|
|
|
2 |
As |
0.032 |
|
|
|
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 |
-0.258 |
0.258 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.339 |
0.000 |
0.000 |
y |
0.000 |
-37.391 |
0.000 |
z |
0.000 |
0.000 |
-40.142 |
|
Traceless |
| x | y | z |
x |
9.428 |
0.000 |
0.000 |
y |
0.000 |
-2.651 |
0.000 |
z |
0.000 |
0.000 |
-6.777 |
|
Polar |
3z2-r2 | -13.555 |
x2-y2 | 8.053 |
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 |
104.032 |
0.000 |
0.000 |
y |
0.000 |
104.032 |
0.000 |
z |
0.000 |
0.000 |
16.254 |
<r2> (average value of r
2) Å
2
<r2> |
123.689 |
(<r2>)1/2 |
11.122 |