Jump to
S2C1
Energy calculated at B1B95/3-21G*
| hartrees |
Energy at 0K | -4141.503531 |
Energy at 298.15K | |
HF Energy | -4141.503531 |
Nuclear repulsion energy | 213.758741 |
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 B1B95/3-21G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.306 |
As2 |
0.000 |
0.000 |
1.227 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5325 |
As2 | 2.5325 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.175 |
|
|
|
2 |
As |
-0.175 |
|
|
|
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 |
-0.764 |
0.764 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.004 |
0.000 |
0.000 |
y |
0.000 |
-33.004 |
0.000 |
z |
0.000 |
0.000 |
-40.817 |
|
Traceless |
| x | y | z |
x |
3.906 |
0.000 |
0.000 |
y |
0.000 |
3.906 |
0.000 |
z |
0.000 |
0.000 |
-7.813 |
|
Polar |
3z2-r2 | -15.625 |
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 |
8.319 |
0.000 |
0.000 |
y |
0.000 |
8.319 |
0.000 |
z |
0.000 |
0.000 |
15.210 |
<r2> (average value of r
2) Å
2
<r2> |
124.758 |
(<r2>)1/2 |
11.170 |
Jump to
S1C1
Energy calculated at B1B95/3-21G*
| hartrees |
Energy at 0K | -4141.460656 |
Energy at 298.15K | |
HF Energy | -4141.460656 |
Nuclear repulsion energy | 214.436610 |
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 B1B95/3-21G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.302 |
As2 |
0.000 |
0.000 |
1.223 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5245 |
As2 | 2.5245 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.121 |
|
|
|
2 |
As |
-0.121 |
|
|
|
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 |
-0.296 |
0.296 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.482 |
0.000 |
0.000 |
y |
0.000 |
-29.288 |
0.000 |
z |
0.000 |
0.000 |
-40.510 |
|
Traceless |
| x | y | z |
x |
-2.583 |
0.000 |
0.000 |
y |
0.000 |
9.708 |
0.000 |
z |
0.000 |
0.000 |
-7.125 |
|
Polar |
3z2-r2 | -14.249 |
x2-y2 | -8.194 |
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 |
6.907 |
0.000 |
0.000 |
y |
0.000 |
-6.016 |
0.000 |
z |
0.000 |
0.000 |
15.599 |
<r2> (average value of r
2) Å
2
<r2> |
124.206 |
(<r2>)1/2 |
11.145 |