Jump to
S2C1
S3C1
Energy calculated at PBEPBE/6-31+G**
| hartrees |
Energy at 0K | -583.377766 |
Energy at 298.15K | -583.377825 |
HF Energy | -583.377766 |
Nuclear repulsion energy | 46.179026 |
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 PBEPBE/6-31+G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
-1.197 |
P2 |
0.000 |
0.000 |
1.037 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.213 |
|
|
|
2 |
P |
-0.213 |
|
|
|
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 |
-2.466 |
2.466 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.920 |
0.000 |
0.000 |
y |
0.000 |
-24.399 |
0.000 |
z |
0.000 |
0.000 |
-25.717 |
|
Traceless |
| x | y | z |
x |
-3.862 |
0.000 |
0.000 |
y |
0.000 |
2.920 |
0.000 |
z |
0.000 |
0.000 |
0.942 |
|
Polar |
3z2-r2 | 1.884 |
x2-y2 | -4.521 |
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 |
11.434 |
0.000 |
0.000 |
y |
0.000 |
5.976 |
0.000 |
z |
0.000 |
0.000 |
15.755 |
<r2> (average value of r
2) Å
2
<r2> |
51.229 |
(<r2>)1/2 |
7.157 |
Jump to
S1C1
S3C1
Energy calculated at PBEPBE/6-31+G**
| hartrees |
Energy at 0K | -583.377766 |
Energy at 298.15K | -583.377825 |
HF Energy | -583.377766 |
Nuclear repulsion energy | 46.179026 |
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 PBEPBE/6-31+G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
-1.197 |
P2 |
0.000 |
0.000 |
1.037 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.213 |
|
|
|
2 |
P |
-0.213 |
|
|
|
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 |
-2.466 |
2.466 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.920 |
0.000 |
0.000 |
y |
0.000 |
-24.399 |
0.000 |
z |
0.000 |
0.000 |
-25.717 |
|
Traceless |
| x | y | z |
x |
-3.862 |
0.000 |
0.000 |
y |
0.000 |
2.920 |
0.000 |
z |
0.000 |
0.000 |
0.942 |
|
Polar |
3z2-r2 | 1.884 |
x2-y2 | -4.521 |
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 |
11.434 |
0.000 |
0.000 |
y |
0.000 |
5.976 |
0.000 |
z |
0.000 |
0.000 |
15.755 |
<r2> (average value of r
2) Å
2
<r2> |
51.229 |
(<r2>)1/2 |
7.157 |
Jump to
S1C1
S2C1
Energy calculated at PBEPBE/6-31+G**
| hartrees |
Energy at 0K | -583.353153 |
Energy at 298.15K | -583.353292 |
HF Energy | -583.353153 |
Nuclear repulsion energy | 49.280746 |
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 PBEPBE/6-31+G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
-1.122 |
P2 |
0.000 |
0.000 |
0.972 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.295 |
|
|
|
2 |
P |
-0.295 |
|
|
|
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 |
-3.741 |
3.741 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.391 |
0.000 |
0.000 |
y |
0.000 |
-28.391 |
0.000 |
z |
0.000 |
0.000 |
-17.681 |
|
Traceless |
| x | y | z |
x |
-5.355 |
0.000 |
0.000 |
y |
0.000 |
-5.355 |
0.000 |
z |
0.000 |
0.000 |
10.709 |
|
Polar |
3z2-r2 | 21.418 |
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 |
11.434 |
0.000 |
0.000 |
y |
0.000 |
5.976 |
0.000 |
z |
0.000 |
0.000 |
15.755 |
<r2> (average value of r
2) Å
2
<r2> |
46.037 |
(<r2>)1/2 |
6.785 |