Jump to
S2C1
Energy calculated at HSEh1PBE/aug-cc-pVTZ
| hartrees |
Energy at 0K | -365.910177 |
Energy at 298.15K | -365.909322 |
HF Energy | -365.910177 |
Nuclear repulsion energy | 22.810193 |
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 HSEh1PBE/aug-cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.305 |
P2 |
0.000 |
0.000 |
0.435 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.038 |
|
|
|
2 |
P |
0.038 |
|
|
|
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 |
-0.253 |
0.253 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.077 |
0.000 |
0.000 |
y |
0.000 |
-21.283 |
0.000 |
z |
0.000 |
0.000 |
-18.852 |
|
Traceless |
| x | y | z |
x |
1.990 |
0.000 |
0.000 |
y |
0.000 |
-2.819 |
0.000 |
z |
0.000 |
0.000 |
0.828 |
|
Polar |
3z2-r2 | 1.657 |
x2-y2 | 3.206 |
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 |
4.970 |
0.000 |
0.000 |
y |
0.000 |
6.086 |
0.000 |
z |
0.000 |
0.000 |
8.532 |
<r2> (average value of r
2) Å
2
<r2> |
23.472 |
(<r2>)1/2 |
4.845 |
Jump to
S1C1
Energy calculated at HSEh1PBE/aug-cc-pVTZ
| hartrees |
Energy at 0K | -365.880105 |
Energy at 298.15K | -365.879270 |
HF Energy | -365.880105 |
Nuclear repulsion energy | 23.954314 |
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 HSEh1PBE/aug-cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.243 |
P2 |
0.000 |
0.000 |
0.414 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.093 |
|
|
|
2 |
P |
0.093 |
|
|
|
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 |
-1.194 |
1.194 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.989 |
0.000 |
0.000 |
y |
0.000 |
-20.989 |
0.000 |
z |
0.000 |
0.000 |
-12.585 |
|
Traceless |
| x | y | z |
x |
-4.202 |
0.000 |
0.000 |
y |
0.000 |
-4.202 |
0.000 |
z |
0.000 |
0.000 |
8.404 |
|
Polar |
3z2-r2 | 16.809 |
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 |
9.348 |
0.000 |
0.000 |
y |
0.000 |
9.348 |
0.000 |
z |
0.000 |
0.000 |
8.970 |
<r2> (average value of r
2) Å
2
<r2> |
21.654 |
(<r2>)1/2 |
4.653 |