Jump to
S2C1
Energy calculated at TPSSh/6-31G**
| hartrees |
Energy at 0K | -366.041671 |
Energy at 298.15K | -366.040811 |
HF Energy | -366.041671 |
Nuclear repulsion energy | 22.616186 |
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 TPSSh/6-31G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.316 |
P2 |
0.000 |
0.000 |
0.439 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.016 |
|
|
|
2 |
P |
-0.016 |
|
|
|
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 |
-0.501 |
0.501 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.544 |
0.000 |
0.000 |
y |
0.000 |
2.959 |
0.000 |
z |
0.000 |
0.000 |
7.634 |
<r2> (average value of r
2) Å
2
<r2> |
23.417 |
(<r2>)1/2 |
4.839 |
Jump to
S1C1
Energy calculated at TPSSh/6-31G**
| hartrees |
Energy at 0K | -366.014397 |
Energy at 298.15K | -366.013559 |
HF Energy | -366.014397 |
Nuclear repulsion energy | 23.771510 |
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 TPSSh/6-31G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.252 |
P2 |
0.000 |
0.000 |
0.417 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G**
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 |
-1.275 |
1.275 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.312 |
0.000 |
0.000 |
y |
0.000 |
6.312 |
0.000 |
z |
0.000 |
0.000 |
8.230 |
<r2> (average value of r
2) Å
2
<r2> |
21.556 |
(<r2>)1/2 |
4.643 |