Jump to
S2C1
Energy calculated at LSDA/6-31+G**
| hartrees |
Energy at 0K | -364.872674 |
Energy at 298.15K | -364.871815 |
HF Energy | -364.872674 |
Nuclear repulsion energy | 22.664953 |
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/6-31+G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.313 |
P2 |
0.000 |
0.000 |
0.438 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.041 |
|
|
|
2 |
P |
0.041 |
|
|
|
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 |
-0.129 |
0.129 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.317 |
0.000 |
0.000 |
y |
0.000 |
-17.926 |
0.000 |
z |
0.000 |
0.000 |
-19.648 |
|
Traceless |
| x | y | z |
x |
-2.530 |
0.000 |
0.000 |
y |
0.000 |
2.557 |
0.000 |
z |
0.000 |
0.000 |
-0.027 |
|
Polar |
3z2-r2 | -0.054 |
x2-y2 | -3.391 |
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> |
23.759 |
(<r2>)1/2 |
4.874 |
Jump to
S1C1
Energy calculated at LSDA/6-31+G**
| hartrees |
Energy at 0K | -364.862145 |
Energy at 298.15K | -364.861309 |
HF Energy | -364.862145 |
Nuclear repulsion energy | 23.805233 |
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/6-31+G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.250 |
P2 |
0.000 |
0.000 |
0.417 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.051 |
|
|
|
2 |
P |
-0.051 |
|
|
|
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 |
-1.051 |
1.051 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.813 |
0.000 |
0.000 |
y |
0.000 |
-20.813 |
0.000 |
z |
0.000 |
0.000 |
-13.378 |
|
Traceless |
| x | y | z |
x |
-3.718 |
0.000 |
0.000 |
y |
0.000 |
-3.718 |
0.000 |
z |
0.000 |
0.000 |
7.435 |
|
Polar |
3z2-r2 | 14.870 |
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> |
21.875 |
(<r2>)1/2 |
4.677 |