Jump to
S2C1
Energy calculated at HF/CEP-121G
| hartrees |
Energy at 0K | -8.888518 |
Energy at 298.15K | -8.887650 |
HF Energy | -8.888518 |
Nuclear repulsion energy | 4.432644 |
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 HF/CEP-121G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.343 |
P2 |
0.000 |
0.000 |
0.448 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.102 |
|
|
|
2 |
P |
0.102 |
|
|
|
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 |
-1.150 |
1.150 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.297 |
0.000 |
0.000 |
y |
0.000 |
-20.893 |
0.000 |
z |
0.000 |
0.000 |
-19.171 |
|
Traceless |
| x | y | z |
x |
2.735 |
0.000 |
0.000 |
y |
0.000 |
-2.659 |
0.000 |
z |
0.000 |
0.000 |
-0.076 |
|
Polar |
3z2-r2 | -0.152 |
x2-y2 | 3.596 |
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 |
3.084 |
0.000 |
0.000 |
y |
0.000 |
3.330 |
0.000 |
z |
0.000 |
0.000 |
9.271 |
<r2> (average value of r
2) Å
2
<r2> |
18.356 |
(<r2>)1/2 |
4.284 |
Jump to
S1C1
Energy calculated at HF/CEP-121G
| hartrees |
Energy at 0K | -8.813799 |
Energy at 298.15K | -8.812951 |
HF Energy | -8.813799 |
Nuclear repulsion energy | 4.678238 |
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 HF/CEP-121G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.273 |
P2 |
0.000 |
0.000 |
0.424 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.179 |
|
|
|
2 |
P |
0.179 |
|
|
|
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 |
-2.021 |
2.021 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.739 |
0.000 |
0.000 |
y |
0.000 |
-20.739 |
0.000 |
z |
0.000 |
0.000 |
-11.993 |
|
Traceless |
| x | y | z |
x |
-4.373 |
0.000 |
0.000 |
y |
0.000 |
-4.373 |
0.000 |
z |
0.000 |
0.000 |
8.745 |
|
Polar |
3z2-r2 | 17.490 |
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 |
15.623 |
0.000 |
0.000 |
y |
0.000 |
15.623 |
0.000 |
z |
0.000 |
0.000 |
9.291 |
<r2> (average value of r
2) Å
2
<r2> |
16.890 |
(<r2>)1/2 |
4.110 |