Jump to
S2C1
Energy calculated at B2PLYP/TZVP
| hartrees |
Energy at 0K | -4159.932800 |
Energy at 298.15K | |
HF Energy | -4159.816425 |
Nuclear repulsion energy | 210.425162 |
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/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 | | 2.5726 |
As2 | 2.5726 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.247 |
|
|
|
2 |
As |
-0.247 |
|
|
|
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 |
-1.424 |
1.424 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.050 |
0.000 |
0.000 |
y |
0.000 |
-33.050 |
0.000 |
z |
0.000 |
0.000 |
-41.306 |
|
Traceless |
| x | y | z |
x |
4.128 |
0.000 |
0.000 |
y |
0.000 |
4.128 |
0.000 |
z |
0.000 |
0.000 |
-8.256 |
|
Polar |
3z2-r2 | -16.512 |
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 |
7.218 |
0.000 |
0.000 |
y |
0.000 |
7.218 |
0.000 |
z |
0.000 |
0.000 |
15.855 |
<r2> (average value of r
2) Å
2
<r2> |
128.146 |
(<r2>)1/2 |
11.320 |
Jump to
S1C1
Energy calculated at B2PLYP/TZVP
| hartrees |
Energy at 0K | -4159.890720 |
Energy at 298.15K | |
HF Energy | -4159.769248 |
Nuclear repulsion energy | 211.296122 |
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/TZVP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.321 |
As2 |
0.000 |
0.000 |
1.241 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5620 |
As2 | 2.5620 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.192 |
|
|
|
2 |
As |
-0.192 |
|
|
|
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 |
-0.929 |
0.929 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.773 |
0.000 |
0.000 |
y |
0.000 |
-29.197 |
0.000 |
z |
0.000 |
0.000 |
-40.961 |
|
Traceless |
| x | y | z |
x |
-2.694 |
0.000 |
0.000 |
y |
0.000 |
10.170 |
0.000 |
z |
0.000 |
0.000 |
-7.476 |
|
Polar |
3z2-r2 | -14.952 |
x2-y2 | -8.576 |
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 |
6.327 |
0.000 |
0.000 |
y |
0.000 |
15.544 |
0.000 |
z |
0.000 |
0.000 |
16.459 |
<r2> (average value of r
2) Å
2
<r2> |
127.384 |
(<r2>)1/2 |
11.286 |