Jump to
S2C1
Energy calculated at B2PLYP/cc-pVTZ-PP
| hartrees |
Energy at 0K | -591.215462 |
Energy at 298.15K | |
HF Energy | -591.122902 |
Nuclear repulsion energy | 99.837688 |
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/cc-pVTZ-PP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.320 |
As2 |
0.000 |
0.000 |
1.240 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5601 |
As2 | 2.5601 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ-PP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.242 |
|
|
|
2 |
As |
-0.242 |
|
|
|
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 |
-1.410 |
1.410 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.638 |
0.000 |
0.000 |
y |
0.000 |
-32.638 |
0.000 |
z |
0.000 |
0.000 |
-40.161 |
|
Traceless |
| x | y | z |
x |
3.761 |
0.000 |
0.000 |
y |
0.000 |
3.761 |
0.000 |
z |
0.000 |
0.000 |
-7.523 |
|
Polar |
3z2-r2 | -15.046 |
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 |
8.788 |
0.000 |
0.000 |
y |
0.000 |
8.788 |
0.000 |
z |
0.000 |
0.000 |
16.978 |
<r2> (average value of r
2) Å
2
<r2> |
93.903 |
(<r2>)1/2 |
9.690 |
Jump to
S1C1
Energy calculated at B2PLYP/cc-pVTZ-PP
| hartrees |
Energy at 0K | -591.174991 |
Energy at 298.15K | |
HF Energy | -591.076533 |
Nuclear repulsion energy | 100.150794 |
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/cc-pVTZ-PP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.316 |
As2 |
0.000 |
0.000 |
1.236 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5521 |
As2 | 2.5521 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ-PP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.187 |
|
|
|
2 |
As |
-0.187 |
|
|
|
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 |
-1.021 |
1.021 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.861 |
0.000 |
0.000 |
y |
0.000 |
-37.410 |
0.000 |
z |
0.000 |
0.000 |
-39.896 |
|
Traceless |
| x | y | z |
x |
9.792 |
0.000 |
0.000 |
y |
0.000 |
-3.032 |
0.000 |
z |
0.000 |
0.000 |
-6.761 |
|
Polar |
3z2-r2 | -13.521 |
x2-y2 | 8.549 |
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 |
15.214 |
0.000 |
0.000 |
y |
0.000 |
8.412 |
0.000 |
z |
0.000 |
0.000 |
17.444 |
<r2> (average value of r
2) Å
2
<r2> |
93.606 |
(<r2>)1/2 |
9.675 |