Jump to
S2C1
S3C1
Energy calculated at B3PW91/TZVP
| hartrees |
Energy at 0K | -583.639240 |
Energy at 298.15K | -583.639305 |
HF Energy | -583.639240 |
Nuclear repulsion energy | 46.451499 |
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 B3PW91/TZVP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
-1.190 |
P2 |
0.000 |
0.000 |
1.031 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.271 |
|
|
|
2 |
P |
-0.271 |
|
|
|
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 |
-2.615 |
2.615 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.547 |
0.000 |
0.000 |
y |
0.000 |
-24.143 |
0.000 |
z |
0.000 |
0.000 |
-25.418 |
|
Traceless |
| x | y | z |
x |
-3.767 |
0.000 |
0.000 |
y |
0.000 |
2.840 |
0.000 |
z |
0.000 |
0.000 |
0.927 |
|
Polar |
3z2-r2 | 1.854 |
x2-y2 | -4.404 |
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 |
12.927 |
0.000 |
0.000 |
y |
0.000 |
5.785 |
0.000 |
z |
0.000 |
0.000 |
15.045 |
<r2> (average value of r
2) Å
2
<r2> |
50.629 |
(<r2>)1/2 |
7.115 |
Jump to
S1C1
S3C1
Energy calculated at B3PW91/TZVP
| hartrees |
Energy at 0K | -583.639240 |
Energy at 298.15K | -583.639305 |
HF Energy | -583.639240 |
Nuclear repulsion energy | 46.451499 |
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 B3PW91/TZVP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
-1.190 |
P2 |
0.000 |
0.000 |
1.031 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.271 |
|
|
|
2 |
P |
-0.271 |
|
|
|
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 |
-2.615 |
2.615 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.547 |
0.000 |
0.000 |
y |
0.000 |
-24.143 |
0.000 |
z |
0.000 |
0.000 |
-25.418 |
|
Traceless |
| x | y | z |
x |
-3.767 |
0.000 |
0.000 |
y |
0.000 |
2.840 |
0.000 |
z |
0.000 |
0.000 |
0.927 |
|
Polar |
3z2-r2 | 1.854 |
x2-y2 | -4.404 |
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 |
18.798 |
0.000 |
0.000 |
y |
0.000 |
18.798 |
0.000 |
z |
0.000 |
0.000 |
14.361 |
<r2> (average value of r
2) Å
2
<r2> |
50.629 |
(<r2>)1/2 |
7.115 |
Jump to
S1C1
S2C1
Energy calculated at B3PW91/TZVP
| hartrees |
Energy at 0K | -583.608083 |
Energy at 298.15K | -583.608227 |
HF Energy | -583.608083 |
Nuclear repulsion energy | 49.518227 |
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 B3PW91/TZVP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
-1.116 |
P2 |
0.000 |
0.000 |
0.968 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.281 |
|
|
|
2 |
P |
-0.281 |
|
|
|
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 |
-3.904 |
3.904 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.115 |
0.000 |
0.000 |
y |
0.000 |
-28.115 |
0.000 |
z |
0.000 |
0.000 |
-17.265 |
|
Traceless |
| x | y | z |
x |
-5.425 |
0.000 |
0.000 |
y |
0.000 |
-5.425 |
0.000 |
z |
0.000 |
0.000 |
10.849 |
|
Polar |
3z2-r2 | 21.698 |
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 |
18.798 |
0.000 |
0.000 |
y |
0.000 |
18.798 |
0.000 |
z |
0.000 |
0.000 |
14.361 |
<r2> (average value of r
2) Å
2
<r2> |
45.544 |
(<r2>)1/2 |
6.749 |