Jump to
S2C1
Energy calculated at LSDA/aug-cc-pVTZ
| hartrees |
Energy at 0K | -364.910044 |
Energy at 298.15K | -364.909187 |
HF Energy | -364.910044 |
Nuclear repulsion energy | 22.807824 |
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 LSDA/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 LSDA/aug-cc-pVTZ
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 |
0.013 |
0.013 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.154 |
0.000 |
0.000 |
y |
0.000 |
-21.230 |
0.000 |
z |
0.000 |
0.000 |
-19.205 |
|
Traceless |
| x | y | z |
x |
2.064 |
0.000 |
0.000 |
y |
0.000 |
-2.551 |
0.000 |
z |
0.000 |
0.000 |
0.487 |
|
Polar |
3z2-r2 | 0.974 |
x2-y2 | 3.077 |
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 |
5.057 |
0.000 |
0.000 |
y |
0.000 |
6.180 |
0.000 |
z |
0.000 |
0.000 |
8.738 |
<r2> (average value of r
2) Å
2
<r2> |
23.553 |
(<r2>)1/2 |
4.853 |
Jump to
S1C1
Energy calculated at LSDA/aug-cc-pVTZ
| hartrees |
Energy at 0K | -364.899174 |
Energy at 298.15K | -364.898339 |
HF Energy | -364.899174 |
Nuclear repulsion energy | 23.952325 |
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 LSDA/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 LSDA/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.057 |
|
|
|
2 |
P |
0.057 |
|
|
|
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 |
-0.992 |
0.992 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.867 |
0.000 |
0.000 |
y |
0.000 |
-20.867 |
0.000 |
z |
0.000 |
0.000 |
-13.028 |
|
Traceless |
| x | y | z |
x |
-3.919 |
0.000 |
0.000 |
y |
0.000 |
-3.919 |
0.000 |
z |
0.000 |
0.000 |
7.839 |
|
Polar |
3z2-r2 | 15.678 |
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 |
8.279 |
0.000 |
0.000 |
y |
0.000 |
8.279 |
0.000 |
z |
0.000 |
0.000 |
8.945 |
<r2> (average value of r
2) Å
2
<r2> |
21.697 |
(<r2>)1/2 |
4.658 |