Jump to
S2C1
Energy calculated at HF/CEP-121G
| hartrees |
Energy at 0K | -266.749298 |
Energy at 298.15K | -266.749527 |
HF Energy | -266.749298 |
Nuclear repulsion energy | 28.720050 |
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 HF/CEP-121G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.356 |
N2 |
0.000 |
0.000 |
-1.578 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.465 |
|
|
|
2 |
N |
-0.465 |
|
|
|
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 |
2.417 |
2.417 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.089 |
0.000 |
0.000 |
y |
0.000 |
-19.117 |
0.000 |
z |
0.000 |
0.000 |
-26.309 |
|
Traceless |
| x | y | z |
x |
0.624 |
0.000 |
0.000 |
y |
0.000 |
5.083 |
0.000 |
z |
0.000 |
0.000 |
-5.707 |
|
Polar |
3z2-r2 | -11.413 |
x2-y2 | -2.972 |
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 |
2.549 |
0.000 |
0.000 |
y |
0.000 |
4.387 |
0.000 |
z |
0.000 |
0.000 |
9.946 |
<r2> (average value of r
2) Å
2
<r2> |
29.178 |
(<r2>)1/2 |
5.402 |
Jump to
S1C1
Energy calculated at HF/CEP-121G
| hartrees |
Energy at 0K | -266.643038 |
Energy at 298.15K | -266.643317 |
HF Energy | -266.643038 |
Nuclear repulsion energy | 30.512198 |
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 HF/CEP-121G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.335 |
N2 |
0.000 |
0.000 |
-1.486 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.591 |
|
|
|
2 |
N |
-0.591 |
|
|
|
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 |
4.136 |
4.136 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.107 |
0.000 |
0.000 |
y |
0.000 |
-21.107 |
0.000 |
z |
0.000 |
0.000 |
-23.534 |
|
Traceless |
| x | y | z |
x |
1.214 |
0.000 |
0.000 |
y |
0.000 |
1.214 |
0.000 |
z |
0.000 |
0.000 |
-2.427 |
|
Polar |
3z2-r2 | -4.855 |
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 |
0.030 |
0.000 |
0.000 |
y |
0.000 |
0.030 |
0.000 |
z |
0.000 |
0.000 |
7.753 |
<r2> (average value of r
2) Å
2
<r2> |
27.086 |
(<r2>)1/2 |
5.204 |