Jump to
S2C1
Energy calculated at M06-2X/aug-cc-pVDZ
| hartrees |
Energy at 0K | -366.015563 |
Energy at 298.15K | -366.014712 |
HF Energy | -366.015563 |
Nuclear repulsion energy | 22.792578 |
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/aug-cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.306 |
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 M06-2X/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.224 |
|
|
|
2 |
P |
0.224 |
|
|
|
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 |
-0.309 |
0.309 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.560 |
0.000 |
0.000 |
y |
0.000 |
-18.156 |
0.000 |
z |
0.000 |
0.000 |
-18.802 |
|
Traceless |
| x | y | z |
x |
-3.082 |
0.000 |
0.000 |
y |
0.000 |
2.025 |
0.000 |
z |
0.000 |
0.000 |
1.057 |
|
Polar |
3z2-r2 | 2.113 |
x2-y2 | -3.404 |
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 |
5.944 |
0.000 |
0.000 |
y |
0.000 |
4.843 |
0.000 |
z |
0.000 |
0.000 |
8.216 |
<r2> (average value of r
2) Å
2
<r2> |
23.553 |
(<r2>)1/2 |
4.853 |
Jump to
S1C1
Energy calculated at M06-2X/aug-cc-pVDZ
| hartrees |
Energy at 0K | -365.987162 |
Energy at 298.15K | -365.986325 |
HF Energy | -365.987162 |
Nuclear repulsion energy | 23.827807 |
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/aug-cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.249 |
P2 |
0.000 |
0.000 |
0.416 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.473 |
|
|
|
2 |
P |
0.473 |
|
|
|
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 |
-1.250 |
1.250 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.170 |
0.000 |
0.000 |
y |
0.000 |
-21.170 |
0.000 |
z |
0.000 |
0.000 |
-12.552 |
|
Traceless |
| x | y | z |
x |
-4.309 |
0.000 |
0.000 |
y |
0.000 |
-4.309 |
0.000 |
z |
0.000 |
0.000 |
8.618 |
|
Polar |
3z2-r2 | 17.235 |
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 |
10.833 |
0.000 |
0.000 |
y |
0.000 |
10.833 |
0.000 |
z |
0.000 |
0.000 |
9.132 |
<r2> (average value of r
2) Å
2
<r2> |
21.832 |
(<r2>)1/2 |
4.672 |