Jump to
S2C1
Energy calculated at mPW1PW91/3-21G
| hartrees |
Energy at 0K | -1969.884075 |
Energy at 298.15K | -1969.884402 |
HF Energy | -1969.884075 |
Nuclear repulsion energy | 63.609713 |
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 mPW1PW91/3-21G
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 |
-1.473 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.402 |
|
|
|
2 |
N |
-0.402 |
|
|
|
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 |
1.793 |
1.793 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.215 |
0.000 |
0.000 |
y |
0.000 |
-19.305 |
0.000 |
z |
0.000 |
0.000 |
-25.866 |
|
Traceless |
| x | y | z |
x |
0.370 |
0.000 |
0.000 |
y |
0.000 |
4.736 |
0.000 |
z |
0.000 |
0.000 |
-5.106 |
|
Polar |
3z2-r2 | -10.211 |
x2-y2 | -2.911 |
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 |
11.912 |
0.000 |
0.000 |
y |
0.000 |
4.306 |
0.000 |
z |
0.000 |
0.000 |
7.572 |
<r2> (average value of r
2) Å
2
<r2> |
32.640 |
(<r2>)1/2 |
5.713 |
Jump to
S1C1
Energy calculated at mPW1PW91/3-21G
| hartrees |
Energy at 0K | -1969.842703 |
Energy at 298.15K | -1969.843090 |
HF Energy | -1969.842703 |
Nuclear repulsion energy | 68.623254 |
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 mPW1PW91/3-21G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.308 |
N2 |
0.000 |
0.000 |
-1.365 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.463 |
|
|
|
2 |
N |
-0.463 |
|
|
|
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 |
3.549 |
3.549 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.644 |
0.000 |
0.000 |
y |
0.000 |
-21.644 |
0.000 |
z |
0.000 |
0.000 |
-22.278 |
|
Traceless |
| x | y | z |
x |
0.317 |
0.000 |
0.000 |
y |
0.000 |
0.317 |
0.000 |
z |
0.000 |
0.000 |
-0.634 |
|
Polar |
3z2-r2 | -1.268 |
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 |
7.076 |
0.000 |
0.000 |
y |
0.000 |
7.076 |
0.000 |
z |
0.000 |
0.000 |
6.739 |
<r2> (average value of r
2) Å
2
<r2> |
29.641 |
(<r2>)1/2 |
5.444 |