Jump to
S2C1
Energy calculated at TPSSh/cc-pVDZ
| hartrees |
Energy at 0K | -366.064255 |
Energy at 298.15K | -366.063396 |
HF Energy | -366.064255 |
Nuclear repulsion energy | 22.531597 |
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/cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.321 |
P2 |
0.000 |
0.000 |
0.440 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVDZ
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 |
-0.218 |
0.218 |
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 |
3.220 |
0.000 |
0.000 |
y |
0.000 |
3.772 |
0.000 |
z |
0.000 |
0.000 |
7.955 |
<r2> (average value of r
2) Å
2
<r2> |
23.632 |
(<r2>)1/2 |
4.861 |
Jump to
S1C1
Energy calculated at TPSSh/cc-pVDZ
| hartrees |
Energy at 0K | -366.035385 |
Energy at 298.15K | -366.034548 |
HF Energy | -366.035385 |
Nuclear repulsion energy | 23.648630 |
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/cc-pVDZ
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 TPSSh/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.061 |
|
|
|
2 |
P |
0.061 |
|
|
|
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 |
-1.034 |
1.034 |
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 |
6.903 |
0.000 |
0.000 |
y |
0.000 |
6.903 |
0.000 |
z |
0.000 |
0.000 |
8.396 |
<r2> (average value of r
2) Å
2
<r2> |
21.781 |
(<r2>)1/2 |
4.667 |