Jump to
S2C1
S3C1
Energy calculated at M06-2X/6-31G(2df,p)
| hartrees |
Energy at 0K | -583.624190 |
Energy at 298.15K | -583.624250 |
HF Energy | -583.624190 |
Nuclear repulsion energy | 46.770528 |
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/6-31G(2df,p)
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
-1.182 |
P2 |
0.000 |
0.000 |
1.024 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.230 |
|
|
|
2 |
P |
-0.230 |
|
|
|
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 |
-2.648 |
2.648 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.341 |
0.000 |
0.000 |
y |
0.000 |
-24.272 |
0.000 |
z |
0.000 |
0.000 |
-24.230 |
|
Traceless |
| x | y | z |
x |
-4.090 |
0.000 |
0.000 |
y |
0.000 |
2.014 |
0.000 |
z |
0.000 |
0.000 |
2.076 |
|
Polar |
3z2-r2 | 4.153 |
x2-y2 | -4.069 |
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 |
15.556 |
0.000 |
0.000 |
y |
0.000 |
6.591 |
0.000 |
z |
0.000 |
0.000 |
15.777 |
<r2> (average value of r
2) Å
2
<r2> |
49.899 |
(<r2>)1/2 |
7.064 |
Jump to
S1C1
S3C1
Energy calculated at M06-2X/6-31G(2df,p)
| hartrees |
Energy at 0K | -583.624190 |
Energy at 298.15K | -583.624250 |
HF Energy | -583.624190 |
Nuclear repulsion energy | 46.770528 |
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/6-31G(2df,p)
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
-1.182 |
P2 |
0.000 |
0.000 |
1.024 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.230 |
|
|
|
2 |
P |
-0.230 |
|
|
|
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 |
-2.648 |
2.648 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.341 |
0.000 |
0.000 |
y |
0.000 |
-24.272 |
0.000 |
z |
0.000 |
0.000 |
-24.230 |
|
Traceless |
| x | y | z |
x |
-4.090 |
0.000 |
0.000 |
y |
0.000 |
2.014 |
0.000 |
z |
0.000 |
0.000 |
2.076 |
|
Polar |
3z2-r2 | 4.153 |
x2-y2 | -4.069 |
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 |
36.962 |
0.000 |
0.000 |
y |
0.000 |
36.962 |
0.000 |
z |
0.000 |
0.000 |
13.681 |
<r2> (average value of r
2) Å
2
<r2> |
49.899 |
(<r2>)1/2 |
7.064 |
Jump to
S1C1
S2C1
Energy calculated at M06-2X/6-31G(2df,p)
| hartrees |
Energy at 0K | -583.595986 |
Energy at 298.15K | -583.596114 |
HF Energy | -583.595986 |
Nuclear repulsion energy | 49.457594 |
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/6-31G(2df,p)
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
-1.118 |
P2 |
0.000 |
0.000 |
0.969 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.233 |
|
|
|
2 |
P |
-0.233 |
|
|
|
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 |
-3.662 |
3.662 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.939 |
0.000 |
0.000 |
y |
0.000 |
-27.939 |
0.000 |
z |
0.000 |
0.000 |
-16.830 |
|
Traceless |
| x | y | z |
x |
-5.555 |
0.000 |
0.000 |
y |
0.000 |
-5.555 |
0.000 |
z |
0.000 |
0.000 |
11.109 |
|
Polar |
3z2-r2 | 22.218 |
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 |
36.962 |
0.000 |
0.000 |
y |
0.000 |
36.962 |
0.000 |
z |
0.000 |
0.000 |
13.681 |
<r2> (average value of r
2) Å
2
<r2> |
45.454 |
(<r2>)1/2 |
6.742 |