Jump to
S2C1
Energy calculated at LSDA/cc-pVDZ
| hartrees |
Energy at 0K | -364.888081 |
Energy at 298.15K | -364.887223 |
HF Energy | -364.888081 |
Nuclear repulsion energy | 22.594748 |
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/cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.317 |
P2 |
0.000 |
0.000 |
0.439 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.084 |
|
|
|
2 |
P |
0.084 |
|
|
|
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 |
0.060 |
0.060 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.747 |
0.000 |
0.000 |
y |
0.000 |
-20.883 |
0.000 |
z |
0.000 |
0.000 |
-19.085 |
|
Traceless |
| x | y | z |
x |
2.237 |
0.000 |
0.000 |
y |
0.000 |
-2.467 |
0.000 |
z |
0.000 |
0.000 |
0.230 |
|
Polar |
3z2-r2 | 0.460 |
x2-y2 | 3.136 |
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> |
23.586 |
(<r2>)1/2 |
4.857 |
Jump to
S1C1
Energy calculated at LSDA/cc-pVDZ
| hartrees |
Energy at 0K | -364.875744 |
Energy at 298.15K | -364.874908 |
HF Energy | -364.875744 |
Nuclear repulsion energy | 23.703381 |
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/cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.256 |
P2 |
0.000 |
0.000 |
0.419 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.095 |
|
|
|
2 |
P |
0.095 |
|
|
|
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 |
-0.865 |
0.865 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.519 |
0.000 |
0.000 |
y |
0.000 |
-20.519 |
0.000 |
z |
0.000 |
0.000 |
-12.859 |
|
Traceless |
| x | y | z |
x |
-3.830 |
0.000 |
0.000 |
y |
0.000 |
-3.830 |
0.000 |
z |
0.000 |
0.000 |
7.660 |
|
Polar |
3z2-r2 | 15.319 |
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 |
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> |
21.734 |
(<r2>)1/2 |
4.662 |