Jump to
S2C1
S3C1
Energy calculated at M06-2X/TZVP
| hartrees |
Energy at 0K | -583.663987 |
Energy at 298.15K | -583.664042 |
HF Energy | -583.663987 |
Nuclear repulsion energy | 46.503494 |
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/TZVP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
-1.189 |
P2 |
0.000 |
0.000 |
1.030 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.273 |
|
|
|
2 |
P |
-0.273 |
|
|
|
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 |
-2.888 |
2.888 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.289 |
0.000 |
0.000 |
y |
0.000 |
-28.748 |
0.000 |
z |
0.000 |
0.000 |
-25.125 |
|
Traceless |
| x | y | z |
x |
2.647 |
0.000 |
0.000 |
y |
0.000 |
-4.041 |
0.000 |
z |
0.000 |
0.000 |
1.393 |
|
Polar |
3z2-r2 | 2.787 |
x2-y2 | 4.459 |
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 |
5.890 |
0.000 |
0.000 |
y |
0.000 |
18.497 |
0.000 |
z |
0.000 |
0.000 |
16.782 |
<r2> (average value of r
2) Å
2
<r2> |
50.563 |
(<r2>)1/2 |
7.111 |
Jump to
S1C1
S3C1
Energy calculated at M06-2X/TZVP
| hartrees |
Energy at 0K | -583.663987 |
Energy at 298.15K | -583.664042 |
HF Energy | -583.663987 |
Nuclear repulsion energy | 46.503494 |
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/TZVP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
-1.189 |
P2 |
0.000 |
0.000 |
1.030 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.273 |
|
|
|
2 |
P |
-0.273 |
|
|
|
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 |
-2.888 |
2.888 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.289 |
0.000 |
0.000 |
y |
0.000 |
-28.748 |
0.000 |
z |
0.000 |
0.000 |
-25.125 |
|
Traceless |
| x | y | z |
x |
2.647 |
0.000 |
0.000 |
y |
0.000 |
-4.041 |
0.000 |
z |
0.000 |
0.000 |
1.393 |
|
Polar |
3z2-r2 | 2.787 |
x2-y2 | 4.459 |
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 |
28.565 |
0.000 |
0.000 |
y |
0.000 |
28.565 |
0.000 |
z |
0.000 |
0.000 |
13.926 |
<r2> (average value of r
2) Å
2
<r2> |
50.563 |
(<r2>)1/2 |
7.111 |
Jump to
S1C1
S2C1
Energy calculated at M06-2X/TZVP
| hartrees |
Energy at 0K | -583.635559 |
Energy at 298.15K | -583.635691 |
HF Energy | -583.635559 |
Nuclear repulsion energy | 49.284890 |
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/TZVP
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 M06-2X/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.284 |
|
|
|
2 |
P |
-0.284 |
|
|
|
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 |
-3.891 |
3.891 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.218 |
0.000 |
0.000 |
y |
0.000 |
-28.218 |
0.000 |
z |
0.000 |
0.000 |
-17.476 |
|
Traceless |
| x | y | z |
x |
-5.371 |
0.000 |
0.000 |
y |
0.000 |
-5.371 |
0.000 |
z |
0.000 |
0.000 |
10.742 |
|
Polar |
3z2-r2 | 21.483 |
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 |
28.565 |
0.000 |
0.000 |
y |
0.000 |
28.565 |
0.000 |
z |
0.000 |
0.000 |
13.926 |
<r2> (average value of r
2) Å
2
<r2> |
45.918 |
(<r2>)1/2 |
6.776 |