Jump to
S2C1
Energy calculated at LSDA/6-311G*
| hartrees |
Energy at 0K | -1976.773050 |
Energy at 298.15K | -1976.773356 |
HF Energy | -1976.773050 |
Nuclear repulsion energy | 63.504513 |
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 LSDA/6-311G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.333 |
N2 |
0.000 |
0.000 |
-1.475 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.343 |
|
|
|
2 |
N |
-0.343 |
|
|
|
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 |
2.440 |
2.440 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.246 |
0.000 |
0.000 |
y |
0.000 |
-19.487 |
0.000 |
z |
0.000 |
0.000 |
-24.671 |
|
Traceless |
| x | y | z |
x |
-0.168 |
0.000 |
0.000 |
y |
0.000 |
3.972 |
0.000 |
z |
0.000 |
0.000 |
-3.804 |
|
Polar |
3z2-r2 | -7.609 |
x2-y2 | -2.760 |
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 |
6.176 |
0.000 |
0.000 |
y |
0.000 |
3.986 |
0.000 |
z |
0.000 |
0.000 |
7.185 |
<r2> (average value of r
2) Å
2
<r2> |
32.497 |
(<r2>)1/2 |
5.701 |
Jump to
S1C1
Energy calculated at LSDA/6-311G*
| hartrees |
Energy at 0K | -1976.747913 |
Energy at 298.15K | -1976.748295 |
HF Energy | -1976.747913 |
Nuclear repulsion energy | 68.519103 |
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 LSDA/6-311G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.309 |
N2 |
0.000 |
0.000 |
-1.367 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.379 |
|
|
|
2 |
N |
-0.379 |
|
|
|
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 |
3.924 |
3.924 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.833 |
0.000 |
0.000 |
y |
0.000 |
-21.833 |
0.000 |
z |
0.000 |
0.000 |
-21.338 |
|
Traceless |
| x | y | z |
x |
-0.248 |
0.000 |
0.000 |
y |
0.000 |
-0.248 |
0.000 |
z |
0.000 |
0.000 |
0.495 |
|
Polar |
3z2-r2 | 0.991 |
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 |
6.176 |
0.000 |
0.000 |
y |
0.000 |
3.986 |
0.000 |
z |
0.000 |
0.000 |
7.185 |
<r2> (average value of r
2) Å
2
<r2> |
29.572 |
(<r2>)1/2 |
5.438 |