Jump to
S2C1
Energy calculated at B2PLYP/6-31G(2df,p)
| hartrees |
Energy at 0K | -365.874060 |
Energy at 298.15K | -365.873200 |
HF Energy | -365.812687 |
Nuclear repulsion energy | 22.682920 |
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/6-31G(2df,p)
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 B2PLYP/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.107 |
|
|
|
2 |
P |
-0.107 |
|
|
|
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 |
-0.389 |
0.389 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.679 |
0.000 |
0.000 |
y |
0.000 |
-20.732 |
0.000 |
z |
0.000 |
0.000 |
-18.665 |
|
Traceless |
| x | y | z |
x |
2.019 |
0.000 |
0.000 |
y |
0.000 |
-2.560 |
0.000 |
z |
0.000 |
0.000 |
0.541 |
|
Polar |
3z2-r2 | 1.081 |
x2-y2 | 3.053 |
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 |
3.478 |
0.000 |
0.000 |
y |
0.000 |
4.212 |
0.000 |
z |
0.000 |
0.000 |
7.650 |
<r2> (average value of r
2) Å
2
<r2> |
23.363 |
(<r2>)1/2 |
4.834 |
Jump to
S1C1
Energy calculated at B2PLYP/6-31G(2df,p)
| hartrees |
Energy at 0K | -365.856052 |
Energy at 298.15K | -365.855210 |
HF Energy | -365.767561 |
Nuclear repulsion energy | 23.648420 |
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/6-31G(2df,p)
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.259 |
P2 |
0.000 |
0.000 |
0.420 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.131 |
|
|
|
2 |
P |
-0.131 |
|
|
|
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 |
-1.098 |
1.098 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.338 |
0.000 |
0.000 |
y |
0.000 |
-20.338 |
0.000 |
z |
0.000 |
0.000 |
-12.932 |
|
Traceless |
| x | y | z |
x |
-3.703 |
0.000 |
0.000 |
y |
0.000 |
-3.703 |
0.000 |
z |
0.000 |
0.000 |
7.406 |
|
Polar |
3z2-r2 | 14.812 |
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 |
-2.375 |
0.000 |
0.000 |
y |
0.000 |
-2.375 |
0.000 |
z |
0.000 |
0.000 |
8.251 |
<r2> (average value of r
2) Å
2
<r2> |
21.723 |
(<r2>)1/2 |
4.661 |