Jump to
S2C1
Energy calculated at PBEPBE/6-31G**
| hartrees |
Energy at 0K | -365.821806 |
Energy at 298.15K | -365.820941 |
HF Energy | -365.821806 |
Nuclear repulsion energy | 22.485803 |
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 PBEPBE/6-31G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.324 |
P2 |
0.000 |
0.000 |
0.441 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.011 |
|
|
|
2 |
P |
-0.011 |
|
|
|
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 |
-0.368 |
0.368 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.664 |
0.000 |
0.000 |
y |
0.000 |
-17.460 |
0.000 |
z |
0.000 |
0.000 |
-18.885 |
|
Traceless |
| x | y | z |
x |
-2.492 |
0.000 |
0.000 |
y |
0.000 |
2.314 |
0.000 |
z |
0.000 |
0.000 |
0.178 |
|
Polar |
3z2-r2 | 0.355 |
x2-y2 | -3.204 |
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 |
3.561 |
0.000 |
0.000 |
y |
0.000 |
2.957 |
0.000 |
z |
0.000 |
0.000 |
7.715 |
<r2> (average value of r
2) Å
2
<r2> |
23.552 |
(<r2>)1/2 |
4.853 |
Jump to
S1C1
Energy calculated at PBEPBE/6-31G**
| hartrees |
Energy at 0K | -365.802610 |
Energy at 298.15K | -365.801770 |
HF Energy | -365.802610 |
Nuclear repulsion energy | 23.632796 |
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 PBEPBE/6-31G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.260 |
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 PBEPBE/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.069 |
|
|
|
2 |
P |
-0.069 |
|
|
|
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 |
-1.128 |
1.128 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.224 |
0.000 |
0.000 |
y |
0.000 |
-20.224 |
0.000 |
z |
0.000 |
0.000 |
-12.983 |
|
Traceless |
| x | y | z |
x |
-3.620 |
0.000 |
0.000 |
y |
0.000 |
-3.620 |
0.000 |
z |
0.000 |
0.000 |
7.240 |
|
Polar |
3z2-r2 | 14.481 |
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 |
5.883 |
0.000 |
0.000 |
y |
0.000 |
5.883 |
0.000 |
z |
0.000 |
0.000 |
8.166 |
<r2> (average value of r
2) Å
2
<r2> |
21.700 |
(<r2>)1/2 |
4.658 |