Jump to
S2C1
Energy calculated at M06-2X/6-311G**
| hartrees |
Energy at 0K | -366.019737 |
Energy at 298.15K | -366.018887 |
HF Energy | -366.019737 |
Nuclear repulsion energy | 22.954775 |
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 M06-2X/6-311G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.297 |
P2 |
0.000 |
0.000 |
0.432 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G**
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 |
-0.326 |
0.326 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.122 |
0.000 |
0.000 |
y |
0.000 |
-21.690 |
0.000 |
z |
0.000 |
0.000 |
-19.376 |
|
Traceless |
| x | y | z |
x |
2.411 |
0.000 |
0.000 |
y |
0.000 |
-2.941 |
0.000 |
z |
0.000 |
0.000 |
0.530 |
|
Polar |
3z2-r2 | 1.060 |
x2-y2 | 3.568 |
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 |
3.058 |
0.000 |
0.000 |
y |
0.000 |
3.570 |
0.000 |
z |
0.000 |
0.000 |
8.106 |
<r2> (average value of r
2) Å
2
<r2> |
23.533 |
(<r2>)1/2 |
4.851 |
Jump to
S1C1
Energy calculated at M06-2X/6-311G**
| hartrees |
Energy at 0K | -365.993273 |
Energy at 298.15K | -365.992438 |
HF Energy | -365.993273 |
Nuclear repulsion energy | 24.030377 |
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 M06-2X/6-311G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.239 |
P2 |
0.000 |
0.000 |
0.413 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.055 |
|
|
|
2 |
P |
0.055 |
|
|
|
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 |
-1.272 |
1.272 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.289 |
0.000 |
0.000 |
y |
0.000 |
-21.289 |
0.000 |
z |
0.000 |
0.000 |
-12.867 |
|
Traceless |
| x | y | z |
x |
-4.211 |
0.000 |
0.000 |
y |
0.000 |
-4.211 |
0.000 |
z |
0.000 |
0.000 |
8.422 |
|
Polar |
3z2-r2 | 16.843 |
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 |
7.900 |
0.000 |
0.000 |
y |
0.000 |
7.900 |
0.000 |
z |
0.000 |
0.000 |
8.858 |
<r2> (average value of r
2) Å
2
<r2> |
21.772 |
(<r2>)1/2 |
4.666 |