Jump to
S2C1
Energy calculated at B3PW91/6-311G**
| hartrees |
Energy at 0K | -1979.437105 |
Energy at 298.15K | -1979.437377 |
HF Energy | -1979.437105 |
Nuclear repulsion energy | 62.010635 |
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 B3PW91/6-311G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.341 |
N2 |
0.000 |
0.000 |
-1.511 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.408 |
|
|
|
2 |
N |
-0.408 |
|
|
|
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 |
2.550 |
2.550 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.355 |
0.000 |
0.000 |
y |
0.000 |
-22.130 |
0.000 |
z |
0.000 |
0.000 |
-25.121 |
|
Traceless |
| x | y | z |
x |
4.271 |
0.000 |
0.000 |
y |
0.000 |
0.108 |
0.000 |
z |
0.000 |
0.000 |
-4.379 |
|
Polar |
3z2-r2 | -8.758 |
x2-y2 | 2.775 |
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 |
4.216 |
0.000 |
0.000 |
y |
0.000 |
47.457 |
0.000 |
z |
0.000 |
0.000 |
7.646 |
<r2> (average value of r
2) Å
2
<r2> |
33.449 |
(<r2>)1/2 |
5.784 |
Jump to
S1C1
Energy calculated at B3PW91/6-311G**
| hartrees |
Energy at 0K | -1979.388305 |
Energy at 298.15K | -1979.388669 |
HF Energy | -1979.388305 |
Nuclear repulsion energy | 67.250324 |
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 B3PW91/6-311G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.315 |
N2 |
0.000 |
0.000 |
-1.393 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.449 |
|
|
|
2 |
N |
-0.449 |
|
|
|
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 |
4.148 |
4.148 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.698 |
0.000 |
0.000 |
y |
0.000 |
-21.698 |
0.000 |
z |
0.000 |
0.000 |
-21.631 |
|
Traceless |
| x | y | z |
x |
-0.034 |
0.000 |
0.000 |
y |
0.000 |
-0.034 |
0.000 |
z |
0.000 |
0.000 |
0.068 |
|
Polar |
3z2-r2 | 0.135 |
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 |
9.016 |
0.000 |
0.000 |
y |
0.000 |
9.016 |
0.000 |
z |
0.000 |
0.000 |
7.161 |
<r2> (average value of r
2) Å
2
<r2> |
30.188 |
(<r2>)1/2 |
5.494 |