Jump to
S2C1
Energy calculated at LSDA/6-311G*
| hartrees |
Energy at 0K | -364.902437 |
Energy at 298.15K | -364.901580 |
HF Energy | -364.902437 |
Nuclear repulsion energy | 22.782519 |
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 LSDA/6-311G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.307 |
P2 |
0.000 |
0.000 |
0.436 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.072 |
|
|
|
2 |
P |
0.072 |
|
|
|
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 |
0.002 |
0.002 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.112 |
0.000 |
0.000 |
y |
0.000 |
-21.565 |
0.000 |
z |
0.000 |
0.000 |
-19.682 |
|
Traceless |
| x | y | z |
x |
2.511 |
0.000 |
0.000 |
y |
0.000 |
-2.667 |
0.000 |
z |
0.000 |
0.000 |
0.157 |
|
Polar |
3z2-r2 | 0.313 |
x2-y2 | 3.452 |
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 |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
23.738 |
(<r2>)1/2 |
4.872 |
Jump to
S1C1
Energy calculated at LSDA/6-311G*
| hartrees |
Energy at 0K | -364.892712 |
Energy at 298.15K | -364.891877 |
HF Energy | -364.892712 |
Nuclear repulsion energy | 23.929139 |
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 LSDA/6-311G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.244 |
P2 |
0.000 |
0.000 |
0.415 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.033 |
|
|
|
2 |
P |
0.033 |
|
|
|
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 |
-0.961 |
0.961 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.144 |
0.000 |
0.000 |
y |
0.000 |
-21.144 |
0.000 |
z |
0.000 |
0.000 |
-13.238 |
|
Traceless |
| x | y | z |
x |
-3.953 |
0.000 |
0.000 |
y |
0.000 |
-3.953 |
0.000 |
z |
0.000 |
0.000 |
7.906 |
|
Polar |
3z2-r2 | 15.813 |
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 |
5.961 |
0.000 |
0.000 |
y |
0.000 |
5.961 |
0.000 |
z |
0.000 |
0.000 |
8.703 |
<r2> (average value of r
2) Å
2
<r2> |
21.876 |
(<r2>)1/2 |
4.677 |