Jump to
S2C1
Energy calculated at mPW1PW91/6-31G*
| hartrees |
Energy at 0K | -366.025441 |
Energy at 298.15K | -366.024585 |
HF Energy | -366.025441 |
Nuclear repulsion energy | 22.748023 |
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 mPW1PW91/6-31G*
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 mPW1PW91/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.016 |
|
|
|
2 |
P |
-0.016 |
|
|
|
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 |
-0.565 |
0.565 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.697 |
0.000 |
0.000 |
y |
0.000 |
-17.451 |
0.000 |
z |
0.000 |
0.000 |
-18.729 |
|
Traceless |
| x | y | z |
x |
-2.607 |
0.000 |
0.000 |
y |
0.000 |
2.262 |
0.000 |
z |
0.000 |
0.000 |
0.344 |
|
Polar |
3z2-r2 | 0.689 |
x2-y2 | -3.246 |
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 |
3.479 |
0.000 |
0.000 |
y |
0.000 |
2.933 |
0.000 |
z |
0.000 |
0.000 |
7.573 |
<r2> (average value of r
2) Å
2
<r2> |
23.256 |
(<r2>)1/2 |
4.822 |
Jump to
S1C1
Energy calculated at mPW1PW91/6-31G*
| hartrees |
Energy at 0K | -365.995123 |
Energy at 298.15K | -365.994287 |
HF Energy | -365.995123 |
Nuclear repulsion energy | 23.884419 |
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 mPW1PW91/6-31G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.246 |
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 mPW1PW91/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.056 |
|
|
|
2 |
P |
-0.056 |
|
|
|
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 |
-1.372 |
1.372 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.295 |
0.000 |
0.000 |
y |
0.000 |
-20.295 |
0.000 |
z |
0.000 |
0.000 |
-12.632 |
|
Traceless |
| x | y | z |
x |
-3.832 |
0.000 |
0.000 |
y |
0.000 |
-3.832 |
0.000 |
z |
0.000 |
0.000 |
7.664 |
|
Polar |
3z2-r2 | 15.327 |
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 |
6.743 |
0.000 |
0.000 |
y |
0.000 |
6.743 |
0.000 |
z |
0.000 |
0.000 |
8.236 |
<r2> (average value of r
2) Å
2
<r2> |
21.435 |
(<r2>)1/2 |
4.630 |