Jump to
S2C1
Energy calculated at TPSSh/TZVP
| hartrees |
Energy at 0K | -4160.610870 |
Energy at 298.15K | |
HF Energy | -4160.610870 |
Nuclear repulsion energy | 210.418588 |
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 TPSSh/TZVP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.327 |
As2 |
0.000 |
0.000 |
1.246 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5727 |
As2 | 2.5727 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.246 |
|
|
|
2 |
As |
-0.246 |
|
|
|
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 |
-1.395 |
1.395 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.636 |
0.000 |
0.000 |
y |
0.000 |
7.636 |
0.000 |
z |
0.000 |
0.000 |
16.119 |
<r2> (average value of r
2) Å
2
<r2> |
127.958 |
(<r2>)1/2 |
11.312 |
Jump to
S1C1
Energy calculated at TPSSh/TZVP
| hartrees |
Energy at 0K | -4160.566556 |
Energy at 298.15K | |
HF Energy | -4160.566556 |
Nuclear repulsion energy | 210.966076 |
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 TPSSh/TZVP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.323 |
As2 |
0.000 |
0.000 |
1.243 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5660 |
As2 | 2.5660 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.196 |
|
|
|
2 |
As |
-0.196 |
|
|
|
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 |
-0.963 |
0.963 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.455 |
0.000 |
0.000 |
y |
0.000 |
-0.546 |
0.000 |
z |
0.000 |
0.000 |
16.604 |
<r2> (average value of r
2) Å
2
<r2> |
127.524 |
(<r2>)1/2 |
11.293 |