Jump to
S2C1
Energy calculated at B1B95/daug-cc-pVDZ
| hartrees |
Energy at 0K | -4161.241368 |
Energy at 298.15K | |
HF Energy | -4161.241368 |
Nuclear repulsion energy | 211.103577 |
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/daug-cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
-1.322 |
As2 |
0.000 |
0.000 |
1.242 |
Atom - Atom Distances (Å)
|
Ga1 |
As2 |
Ga1 | | 2.5644 |
As2 | 2.5644 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.208 |
|
|
|
2 |
As |
-0.208 |
|
|
|
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 |
-1.383 |
1.383 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.195 |
0.000 |
0.000 |
y |
0.000 |
-33.195 |
0.000 |
z |
0.000 |
0.000 |
-40.620 |
|
Traceless |
| x | y | z |
x |
3.713 |
0.000 |
0.000 |
y |
0.000 |
3.713 |
0.000 |
z |
0.000 |
0.000 |
-7.426 |
|
Polar |
3z2-r2 | -14.851 |
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 |
10.153 |
0.000 |
0.000 |
y |
0.000 |
10.153 |
0.000 |
z |
0.000 |
0.000 |
17.962 |
<r2> (average value of r
2) Å
2
<r2> |
127.392 |
(<r2>)1/2 |
11.287 |
Jump to
S1C1
Energy calculated at B1B95/daug-cc-pVDZ
| hartrees |
Energy at 0K | -4161.199897 |
Energy at 298.15K | |
HF Energy | -4161.199897 |
Nuclear repulsion energy | 211.469098 |
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/daug-cc-pVDZ
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 | | 2.5599 |
As2 | 2.5599 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.149 |
|
|
|
2 |
As |
-0.149 |
|
|
|
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 |
-1.094 |
1.094 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.189 |
0.000 |
0.000 |
y |
0.000 |
-29.320 |
0.000 |
z |
0.000 |
0.000 |
-40.383 |
|
Traceless |
| x | y | z |
x |
-3.337 |
0.000 |
0.000 |
y |
0.000 |
9.966 |
0.000 |
z |
0.000 |
0.000 |
-6.628 |
|
Polar |
3z2-r2 | -13.257 |
x2-y2 | -8.869 |
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 |
10.420 |
0.000 |
0.000 |
y |
0.000 |
-37.878 |
0.000 |
z |
0.000 |
0.000 |
18.396 |
<r2> (average value of r
2) Å
2
<r2> |
127.213 |
(<r2>)1/2 |
11.279 |