Jump to
S2C1
S3C1
Energy calculated at HSEh1PBE/6-311G**
| hartrees |
Energy at 0K | -583.492418 |
Energy at 298.15K | -583.492487 |
HF Energy | -583.492418 |
Nuclear repulsion energy | 46.637520 |
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 HSEh1PBE/6-311G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
-1.185 |
P2 |
0.000 |
0.000 |
1.027 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.329 |
|
|
|
2 |
P |
-0.329 |
|
|
|
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 |
-2.794 |
2.794 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.038 |
0.000 |
0.000 |
y |
0.000 |
-24.445 |
0.000 |
z |
0.000 |
0.000 |
-25.888 |
|
Traceless |
| x | y | z |
x |
-3.872 |
0.000 |
0.000 |
y |
0.000 |
3.018 |
0.000 |
z |
0.000 |
0.000 |
0.854 |
|
Polar |
3z2-r2 | 1.707 |
x2-y2 | -4.594 |
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 |
12.033 |
0.000 |
0.000 |
y |
0.000 |
5.726 |
0.000 |
z |
0.000 |
0.000 |
15.265 |
<r2> (average value of r
2) Å
2
<r2> |
50.619 |
(<r2>)1/2 |
7.115 |
Jump to
S1C1
S3C1
Energy calculated at HSEh1PBE/6-311G**
| hartrees |
Energy at 0K | -583.492418 |
Energy at 298.15K | -583.492487 |
HF Energy | -583.492418 |
Nuclear repulsion energy | 46.637520 |
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 HSEh1PBE/6-311G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
-1.185 |
P2 |
0.000 |
0.000 |
1.027 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.329 |
|
|
|
2 |
P |
-0.329 |
|
|
|
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 |
-2.794 |
2.794 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.038 |
0.000 |
0.000 |
y |
0.000 |
-24.445 |
0.000 |
z |
0.000 |
0.000 |
-25.888 |
|
Traceless |
| x | y | z |
x |
-3.872 |
0.000 |
0.000 |
y |
0.000 |
3.018 |
0.000 |
z |
0.000 |
0.000 |
0.854 |
|
Polar |
3z2-r2 | 1.707 |
x2-y2 | -4.594 |
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 |
17.496 |
0.000 |
0.000 |
y |
0.000 |
17.496 |
0.000 |
z |
0.000 |
0.000 |
14.671 |
<r2> (average value of r
2) Å
2
<r2> |
50.619 |
(<r2>)1/2 |
7.115 |
Jump to
S1C1
S2C1
Energy calculated at HSEh1PBE/6-311G**
| hartrees |
Energy at 0K | -583.460947 |
Energy at 298.15K | -583.461097 |
HF Energy | -583.460947 |
Nuclear repulsion energy | 49.772104 |
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 HSEh1PBE/6-311G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
-1.111 |
P2 |
0.000 |
0.000 |
0.963 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.383 |
|
|
|
2 |
P |
-0.383 |
|
|
|
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 |
-4.135 |
4.135 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.566 |
0.000 |
0.000 |
y |
0.000 |
-28.566 |
0.000 |
z |
0.000 |
0.000 |
-17.491 |
|
Traceless |
| x | y | z |
x |
-5.538 |
0.000 |
0.000 |
y |
0.000 |
-5.538 |
0.000 |
z |
0.000 |
0.000 |
11.075 |
|
Polar |
3z2-r2 | 22.150 |
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 |
17.496 |
0.000 |
0.000 |
y |
0.000 |
17.496 |
0.000 |
z |
0.000 |
0.000 |
14.671 |
<r2> (average value of r
2) Å
2
<r2> |
45.471 |
(<r2>)1/2 |
6.743 |