Jump to
S2C1
Energy calculated at B3PW91/6-31+G**
| hartrees |
Energy at 0K | -365.977024 |
Energy at 298.15K | -365.976166 |
HF Energy | -365.977024 |
Nuclear repulsion energy | 22.695425 |
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 B3PW91/6-31+G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.312 |
P2 |
0.000 |
0.000 |
0.437 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.082 |
|
|
|
2 |
P |
0.082 |
|
|
|
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 |
-0.390 |
0.390 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.815 |
0.000 |
0.000 |
y |
0.000 |
-21.244 |
0.000 |
z |
0.000 |
0.000 |
-19.303 |
|
Traceless |
| x | y | z |
x |
2.459 |
0.000 |
0.000 |
y |
0.000 |
-2.685 |
0.000 |
z |
0.000 |
0.000 |
0.227 |
|
Polar |
3z2-r2 | 0.454 |
x2-y2 | 3.429 |
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 |
3.373 |
0.000 |
0.000 |
y |
0.000 |
4.690 |
0.000 |
z |
0.000 |
0.000 |
8.553 |
<r2> (average value of r
2) Å
2
<r2> |
23.619 |
(<r2>)1/2 |
4.860 |
Jump to
S1C1
Energy calculated at B3PW91/6-31+G**
| hartrees |
Energy at 0K | -365.949062 |
Energy at 298.15K | -365.948226 |
HF Energy | -365.949062 |
Nuclear repulsion energy | 23.822626 |
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 B3PW91/6-31+G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.249 |
P2 |
0.000 |
0.000 |
0.416 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.013 |
|
|
|
2 |
P |
0.013 |
|
|
|
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 |
-1.217 |
1.217 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.826 |
0.000 |
0.000 |
y |
0.000 |
-20.826 |
0.000 |
z |
0.000 |
0.000 |
-13.005 |
|
Traceless |
| x | y | z |
x |
-3.910 |
0.000 |
0.000 |
y |
0.000 |
-3.910 |
0.000 |
z |
0.000 |
0.000 |
7.821 |
|
Polar |
3z2-r2 | 15.641 |
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 |
8.247 |
0.000 |
0.000 |
y |
0.000 |
8.247 |
0.000 |
z |
0.000 |
0.000 |
8.907 |
<r2> (average value of r
2) Å
2
<r2> |
21.787 |
(<r2>)1/2 |
4.668 |