Jump to
S2C1
Energy calculated at B2PLYP/6-311G*
| hartrees |
Energy at 0K | -365.887397 |
Energy at 298.15K | -365.886538 |
HF Energy | -365.834077 |
Nuclear repulsion energy | 22.696785 |
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 B2PLYP/6-311G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.311 |
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 B2PLYP/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.074 |
|
|
|
2 |
P |
0.074 |
|
|
|
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 |
-0.144 |
0.144 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.718 |
0.000 |
0.000 |
y |
0.000 |
-18.185 |
0.000 |
z |
0.000 |
0.000 |
-19.693 |
|
Traceless |
| x | y | z |
x |
-2.779 |
0.000 |
0.000 |
y |
0.000 |
2.520 |
0.000 |
z |
0.000 |
0.000 |
0.259 |
|
Polar |
3z2-r2 | 0.518 |
x2-y2 | -3.533 |
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 |
3.716 |
0.000 |
0.000 |
y |
0.000 |
3.036 |
0.000 |
z |
0.000 |
0.000 |
8.375 |
<r2> (average value of r
2) Å
2
<r2> |
23.874 |
(<r2>)1/2 |
4.886 |
Jump to
S1C1
Energy calculated at B2PLYP/6-311G*
| hartrees |
Energy at 0K | -365.870579 |
Energy at 298.15K | -365.869738 |
HF Energy | -365.791616 |
Nuclear repulsion energy | 23.660710 |
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 B2PLYP/6-311G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.258 |
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 B2PLYP/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.048 |
|
|
|
2 |
P |
0.048 |
|
|
|
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 |
-21.289 |
0.000 |
0.000 |
y |
0.000 |
-21.289 |
0.000 |
z |
0.000 |
0.000 |
-13.454 |
|
Traceless |
| x | y | z |
x |
-3.917 |
0.000 |
0.000 |
y |
0.000 |
-3.917 |
0.000 |
z |
0.000 |
0.000 |
7.835 |
|
Polar |
3z2-r2 | 15.670 |
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 |
-0.863 |
0.000 |
0.000 |
y |
0.000 |
-0.863 |
0.000 |
z |
0.000 |
0.000 |
8.776 |
<r2> (average value of r
2) Å
2
<r2> |
22.217 |
(<r2>)1/2 |
4.713 |