Jump to
S2C1
Energy calculated at B1B95/6-31G**
| hartrees |
Energy at 0K | -366.043714 |
Energy at 298.15K | -366.042857 |
HF Energy | -366.043714 |
Nuclear repulsion energy | 22.744416 |
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 B1B95/6-31G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.309 |
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 B1B95/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.023 |
|
|
|
2 |
P |
-0.023 |
|
|
|
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 |
-0.470 |
0.470 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.636 |
0.000 |
0.000 |
y |
0.000 |
-17.418 |
0.000 |
z |
0.000 |
0.000 |
-18.760 |
|
Traceless |
| x | y | z |
x |
-2.547 |
0.000 |
0.000 |
y |
0.000 |
2.280 |
0.000 |
z |
0.000 |
0.000 |
0.267 |
|
Polar |
3z2-r2 | 0.534 |
x2-y2 | -3.218 |
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 |
3.489 |
0.000 |
0.000 |
y |
0.000 |
2.920 |
0.000 |
z |
0.000 |
0.000 |
7.602 |
<r2> (average value of r
2) Å
2
<r2> |
23.247 |
(<r2>)1/2 |
4.821 |
Jump to
S1C1
Energy calculated at B1B95/6-31G**
| hartrees |
Energy at 0K | -366.021574 |
Energy at 298.15K | -366.020738 |
HF Energy | -366.021574 |
Nuclear repulsion energy | 23.901010 |
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 B1B95/6-31G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.245 |
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 B1B95/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.067 |
|
|
|
2 |
P |
-0.067 |
|
|
|
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 |
-1.313 |
1.313 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.206 |
0.000 |
0.000 |
y |
0.000 |
-20.206 |
0.000 |
z |
0.000 |
0.000 |
-12.719 |
|
Traceless |
| x | y | z |
x |
-3.743 |
0.000 |
0.000 |
y |
0.000 |
-3.743 |
0.000 |
z |
0.000 |
0.000 |
7.487 |
|
Polar |
3z2-r2 | 14.974 |
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 |
5.967 |
0.000 |
0.000 |
y |
0.000 |
5.967 |
0.000 |
z |
0.000 |
0.000 |
8.149 |
<r2> (average value of r
2) Å
2
<r2> |
21.402 |
(<r2>)1/2 |
4.626 |