Jump to
S2C1
Energy calculated at HF/TZVP
| hartrees |
Energy at 0K | -1977.623227 |
Energy at 298.15K | -1977.623468 |
HF Energy | -1977.623227 |
Nuclear repulsion energy | 59.746108 |
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/TZVP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.354 |
N2 |
0.000 |
0.000 |
-1.568 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.425 |
|
|
|
2 |
N |
-0.425 |
|
|
|
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 |
2.356 |
2.356 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.637 |
0.000 |
0.000 |
y |
0.000 |
-22.698 |
0.000 |
z |
0.000 |
0.000 |
-26.573 |
|
Traceless |
| x | y | z |
x |
4.999 |
0.000 |
0.000 |
y |
0.000 |
0.407 |
0.000 |
z |
0.000 |
0.000 |
-5.405 |
|
Polar |
3z2-r2 | -10.810 |
x2-y2 | 3.061 |
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 |
4.857 |
0.000 |
0.000 |
y |
0.000 |
3.597 |
0.000 |
z |
0.000 |
0.000 |
9.428 |
<r2> (average value of r
2) Å
2
<r2> |
35.441 |
(<r2>)1/2 |
5.953 |
Jump to
S1C1
Energy calculated at HF/TZVP
| hartrees |
Energy at 0K | -1977.515232 |
Energy at 298.15K | -1977.515508 |
HF Energy | -1977.515232 |
Nuclear repulsion energy | 63.343576 |
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/TZVP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ga1 |
0.000 |
0.000 |
0.334 |
N2 |
0.000 |
0.000 |
-1.479 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.545 |
|
|
|
2 |
N |
-0.545 |
|
|
|
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 |
4.123 |
4.123 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.715 |
0.000 |
0.000 |
y |
0.000 |
-21.715 |
0.000 |
z |
0.000 |
0.000 |
-23.581 |
|
Traceless |
| x | y | z |
x |
0.933 |
0.000 |
0.000 |
y |
0.000 |
0.933 |
0.000 |
z |
0.000 |
0.000 |
-1.867 |
|
Polar |
3z2-r2 | -3.734 |
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 |
1.300 |
0.000 |
0.000 |
y |
0.000 |
1.300 |
0.000 |
z |
0.000 |
0.000 |
8.399 |
<r2> (average value of r
2) Å
2
<r2> |
32.718 |
(<r2>)1/2 |
5.720 |