Jump to
S2C1
Energy calculated at TPSSh/cc-pVTZ-PP
| hartrees |
Energy at 0K | -591.781109 |
Energy at 298.15K | |
HF Energy | -591.781109 |
Nuclear repulsion energy | 99.338240 |
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/cc-pVTZ-PP
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 | | 2.5730 |
As2 | 2.5730 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVTZ-PP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.245 |
|
|
|
2 |
As |
-0.245 |
|
|
|
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 |
-1.368 |
1.368 |
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 |
9.169 |
0.000 |
0.000 |
y |
0.000 |
9.169 |
0.000 |
z |
0.000 |
0.000 |
17.308 |
<r2> (average value of r
2) Å
2
<r2> |
94.423 |
(<r2>)1/2 |
9.717 |
Jump to
S1C1
Energy calculated at TPSSh/cc-pVTZ-PP
| hartrees |
Energy at 0K | -591.737221 |
Energy at 298.15K | |
HF Energy | -591.737221 |
Nuclear repulsion energy | 99.598075 |
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/cc-pVTZ-PP
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 | | 2.5662 |
As2 | 2.5662 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVTZ-PP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.189 |
|
|
|
2 |
As |
-0.189 |
|
|
|
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 |
-1.023 |
1.023 |
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 |
8.592 |
0.000 |
0.000 |
y |
0.000 |
-3.997 |
0.000 |
z |
0.000 |
0.000 |
17.682 |
<r2> (average value of r
2) Å
2
<r2> |
94.200 |
(<r2>)1/2 |
9.706 |