Jump to
S2C1
Energy calculated at M06-2X/aug-cc-pVTZ
| hartrees |
Energy at 0K | -1979.502186 |
Energy at 298.15K | -1979.502460 |
HF Energy | -1979.502186 |
Nuclear repulsion energy | 61.427038 |
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 M06-2X/aug-cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.344 |
N2 |
0.000 |
0.000 |
-1.525 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.424 |
|
|
|
2 |
N |
-0.424 |
|
|
|
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 |
3.164 |
3.164 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.794 |
0.000 |
0.000 |
y |
0.000 |
-22.501 |
0.000 |
z |
0.000 |
0.000 |
-26.483 |
|
Traceless |
| x | y | z |
x |
4.698 |
0.000 |
0.000 |
y |
0.000 |
0.638 |
0.000 |
z |
0.000 |
0.000 |
-5.336 |
|
Polar |
3z2-r2 | -10.672 |
x2-y2 | 2.707 |
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 |
5.138 |
0.000 |
0.000 |
y |
0.000 |
21.031 |
0.000 |
z |
0.000 |
0.000 |
8.901 |
<r2> (average value of r
2) Å
2
<r2> |
34.276 |
(<r2>)1/2 |
5.855 |
Jump to
S1C1
Energy calculated at M06-2X/aug-cc-pVTZ
| hartrees |
Energy at 0K | -1979.446157 |
Energy at 298.15K | -1979.446513 |
HF Energy | -1979.446157 |
Nuclear repulsion energy | 66.246218 |
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 M06-2X/aug-cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.319 |
N2 |
0.000 |
0.000 |
-1.414 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.524 |
|
|
|
2 |
N |
-0.524 |
|
|
|
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 |
5.083 |
5.083 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.931 |
0.000 |
0.000 |
y |
0.000 |
-21.931 |
0.000 |
z |
0.000 |
0.000 |
-22.920 |
|
Traceless |
| x | y | z |
x |
0.494 |
0.000 |
0.000 |
y |
0.000 |
0.494 |
0.000 |
z |
0.000 |
0.000 |
-0.988 |
|
Polar |
3z2-r2 | -1.976 |
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 |
9.791 |
0.000 |
0.000 |
y |
0.000 |
9.791 |
0.000 |
z |
0.000 |
0.000 |
8.761 |
<r2> (average value of r
2) Å
2
<r2> |
31.062 |
(<r2>)1/2 |
5.573 |